Download citation
Download citation
link to html
The title compound, C30H52O2, crystallizes with two mol­ecules in the asymmetric unit. The independent mol­ecules differ in the conformation of the side chain attached to C17. Hydro­gen bonds link the mol­ecules in an infinite chain, graph-set C(8), parallel to the b axis.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801021134/wn6075sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801021134/wn6075Isup2.hkl
Contains datablock I

CCDC reference: 180542

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.065
  • wR factor = 0.137
  • Data-to-parameter ratio = 10.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes

REFLT_03 From the CIF: _diffrn_reflns_theta_max 27.48 From the CIF: _reflns_number_total 6469 Count of symmetry unique reflns 6473 Completeness (_total/calc) 99.94% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 0 Fraction of Friedel pairs measured 0.000 Are heavy atom types Z>Si present no Please check that the estimate of the number of Friedel pairs is correct. If it is not, please give the correct count in the _publ_section_exptl_refinement section of the submitted CIF.

Comment top

The structure determination of the title compound, (I), was carried out to confirm that the 7-hydroxy group is located on the α side of the steroid molecule (Bastiaansen et al., 1996).

The asymmetric unit of the crystal structure contains two molecules of the title compound (Fig. 1). The crystallographically independent molecules differ only in the conformation of the aliphatic side chain attached to C17 (C57 in molecule 2) of the steroid skeleton. In molecule 1 (atoms C1–C30), the side chain is fully extended (all torsion angles anti), whereas in molecule 2 (atoms C51–C80), the torsion angles of the chain C63—C67—C70—C72—C73—C74—C75—C77 (substract 50 from the numbers in these atom labels to obtain the standard cholesterol numbering scheme) adopt the conformations anti, +gauche, anti, -gauche and anti.

The orientation of the hydroxyl group is identical in both molecules. Hydrogen bonds (Table 2) link the molecules into an infinite chain parallel to the b axis. The chain can be described with grap- set symbol C(8) (Bernstein et al., 1995).

Experimental top

The synthesis of the title compound is described by Bastiaansen et al. (1996). Crystals were obtained from n-hexane.

Refinement top

Due to a lack of significant anomalous scatterers, the absolute configuration could not be determined ab initio. The chirality was chosen in agreement with the well known stereochemistry of the cholesterol skeleton. Only one Friedel pair was measured; these Friedel opposites were merged. The hydroxyl H atoms were located in a difference Fourier map and their coordinates were included as parameters in the refinement. The idealized H atoms of each methyl moiety were included in rigid groups and were allowed to rotate around the C—C bond. All other H atoms were included at calculated positions, riding on their carrier atoms. Isotropic displacement parameters of the H atoms were coupled to the equivalent isotropic displacement parameter of their carrier atoms.

Computing details top

Data collection: Locally modified CAD-4 Software (Enraf-Nonius, 1989); cell refinement: SET4 (de Boer & Duisenberg, 1984); data reduction: HELENA (Spek, 1997); program(s) used to solve structure: SHELXS86 (Sheldrick, 1985); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: PLATON (Spek, 2001); software used to prepare material for publication: PLATON.

Figures top
[Figure 1] Fig. 1. Displacement-ellipsoid plot of the title compound drawn at the 50% probability level (Spek, 2001). H atoms have an arbitrary radius.
(I) top
Crystal data top
C30H52O2F(000) = 992
Mr = 444.72Least-squares Treatment of 25 SET4 setting angles (de Boer & Duisenberg, 1984).
Monoclinic, P21Dx = 1.096 Mg m3
Hall symbol: P 2ybMo Kα radiation, λ = 0.71073 Å
a = 11.9017 (9) ÅCell parameters from 25 reflections
b = 12.0284 (10) Åθ = 10.1–13.9°
c = 18.8388 (11) ŵ = 0.07 mm1
β = 92.184 (5)°T = 150 K
V = 2695.0 (3) Å3Block, colourless
Z = 40.50 × 0.50 × 0.20 mm
Data collection top
Enraf-Nonius CAD-4-Turbo
diffractometer
Rint = 0.042
Radiation source: Rotating Anodeθmax = 27.5°, θmin = 1.7°
Graphite monochromatorh = 1015
ω scans with Δω=0.67+0.35 tan θk = 015
7483 measured reflectionsl = 2424
6469 independent reflections3 standard reflections every 60 min
4258 reflections with I > 2σ(I) intensity decay: 2%
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.065Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 1.04 w = 1/[σ2(Fo2) + (0.0501P)2 + 0.15P]
where P = (Fo2 + 2Fc2)/3
6469 reflections(Δ/σ)max = 0.001
599 parametersΔρmax = 0.26 e Å3
1 restraintΔρmin = 0.22 e Å3
Crystal data top
C30H52O2V = 2695.0 (3) Å3
Mr = 444.72Z = 4
Monoclinic, P21Mo Kα radiation
a = 11.9017 (9) ŵ = 0.07 mm1
b = 12.0284 (10) ÅT = 150 K
c = 18.8388 (11) Å0.50 × 0.50 × 0.20 mm
β = 92.184 (5)°
Data collection top
Enraf-Nonius CAD-4-Turbo
diffractometer
Rint = 0.042
7483 measured reflections3 standard reflections every 60 min
6469 independent reflections intensity decay: 2%
4258 reflections with I > 2σ(I)
Refinement top
R[F2 > 2σ(F2)] = 0.0651 restraint
wR(F2) = 0.137H atoms treated by a mixture of independent and constrained refinement
S = 1.04Δρmax = 0.26 e Å3
6469 reflectionsΔρmin = 0.22 e Å3
599 parameters
Special details top

Geometry. Bond distances, angles etc. have been calculated using the rounded fractional coordinates. All e.s.d.'s are estimated from the variances of the (full) variance-covariance matrix. The cell e.s.d.'s are taken into account in the estimation of distances, angles and torsion angles

Refinement. Refinement on F2 for ALL reflections except those flagged by the user for potential systematic errors. Weighted R-factors wR and all goodnesses of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The observed criterion of F2 > σ(F2) is used only for calculating -R-factor-obs etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
O30.6970 (3)0.2377 (2)0.09412 (15)0.0376 (11)
O70.7817 (2)0.0651 (2)0.14793 (14)0.0262 (9)
C10.6725 (3)0.2995 (3)0.0842 (2)0.0210 (12)
C20.6264 (3)0.3227 (3)0.0087 (2)0.0238 (12)
C30.6465 (3)0.2266 (3)0.0397 (2)0.0226 (12)
C40.6017 (3)0.1148 (3)0.01599 (19)0.0207 (11)
C50.6415 (3)0.0969 (3)0.06343 (19)0.0195 (11)
C60.6013 (3)0.0124 (3)0.0944 (2)0.0244 (12)
C70.6660 (3)0.0466 (3)0.1634 (2)0.0238 (12)
C80.6657 (3)0.0483 (3)0.2186 (2)0.0197 (11)
C90.6928 (3)0.1632 (3)0.1854 (2)0.0193 (12)
C100.6238 (3)0.1929 (3)0.1164 (2)0.0187 (11)
C110.6878 (4)0.2541 (3)0.2416 (2)0.0299 (14)
C120.7637 (4)0.2332 (3)0.3075 (2)0.0294 (14)
C130.7391 (3)0.1208 (4)0.34140 (19)0.0235 (11)
C140.7479 (3)0.0314 (3)0.2827 (2)0.0226 (12)
C150.7518 (4)0.0778 (4)0.3245 (2)0.0301 (12)
C160.8205 (4)0.0483 (4)0.3928 (2)0.0330 (16)
C170.8292 (3)0.0799 (3)0.3964 (2)0.0249 (12)
C180.6224 (3)0.1200 (4)0.3731 (2)0.0347 (14)
C190.5000 (3)0.2128 (4)0.1331 (2)0.0287 (14)
C200.8271 (4)0.1230 (4)0.4738 (2)0.0356 (14)
C210.8306 (5)0.2509 (4)0.4780 (2)0.0497 (19)
C220.9274 (4)0.0746 (4)0.5177 (2)0.0373 (16)
C230.9328 (4)0.1020 (5)0.5960 (2)0.0408 (16)
C241.0376 (4)0.0571 (5)0.6341 (2)0.0441 (18)
C251.0600 (4)0.1008 (4)0.7095 (2)0.0382 (16)
C260.9690 (4)0.0676 (5)0.7590 (2)0.056 (2)
C271.1755 (4)0.0652 (6)0.7387 (3)0.069 (2)
C280.6513 (4)0.0241 (3)0.0621 (2)0.0275 (14)
C290.4727 (3)0.1157 (4)0.0305 (2)0.0296 (12)
C300.6115 (4)0.1531 (4)0.1889 (2)0.0359 (14)
O530.1765 (3)0.2166 (3)0.09155 (15)0.0404 (10)
O570.2714 (2)0.0562 (3)0.17580 (15)0.0315 (10)
C510.1817 (3)0.2996 (3)0.0854 (2)0.0223 (12)
C520.1286 (3)0.3168 (3)0.0109 (2)0.0237 (12)
C530.1361 (3)0.2143 (3)0.0334 (2)0.0235 (12)
C540.0915 (3)0.1075 (3)0.0018 (2)0.0224 (12)
C550.1385 (3)0.0971 (3)0.07693 (19)0.0200 (11)
C560.0950 (3)0.0041 (3)0.1160 (2)0.0240 (12)
C570.1555 (3)0.0276 (3)0.1874 (2)0.0251 (12)
C580.1594 (3)0.0763 (3)0.23514 (19)0.0212 (11)
C590.2068 (3)0.1748 (3)0.1920 (2)0.0210 (12)
C600.1321 (3)0.2011 (3)0.1245 (2)0.0210 (12)
C610.2374 (3)0.2798 (3)0.2353 (2)0.0233 (12)
C620.3018 (3)0.2555 (3)0.3047 (2)0.0237 (12)
C630.2389 (3)0.1734 (3)0.3496 (2)0.0223 (12)
C640.2270 (3)0.0641 (3)0.3061 (2)0.0233 (12)
C650.1873 (4)0.0197 (3)0.3617 (2)0.0287 (12)
C660.2443 (4)0.0176 (4)0.4325 (2)0.0313 (12)
C670.3018 (3)0.1304 (3)0.4180 (2)0.0259 (12)
C680.1245 (3)0.2218 (4)0.3684 (2)0.0276 (12)
C690.0118 (3)0.2317 (4)0.1462 (2)0.0270 (12)
C700.3071 (4)0.2060 (4)0.4842 (2)0.0293 (12)
C710.3699 (4)0.3143 (4)0.4718 (2)0.0357 (16)
C720.3544 (4)0.1469 (4)0.5507 (2)0.0333 (16)
C730.4769 (4)0.1090 (4)0.5482 (2)0.0390 (16)
C740.5228 (4)0.0633 (4)0.6188 (2)0.0466 (16)
C750.5318 (5)0.1456 (5)0.6801 (2)0.0485 (16)
C760.6084 (5)0.2433 (6)0.6640 (3)0.068 (3)
C770.5730 (6)0.0868 (6)0.7479 (3)0.090 (3)
C780.1326 (3)0.0102 (3)0.0462 (2)0.0258 (12)
C790.0379 (3)0.1123 (4)0.0090 (2)0.0285 (12)
C800.0958 (4)0.1277 (4)0.2197 (2)0.0402 (16)
H1A0.654900.363400.115000.0250*
H1B0.755300.292600.083600.0250*
H2A0.544700.337500.009800.0290*
H2B0.663200.389900.009900.0290*
H50.725000.088600.062000.0230*
H6A0.609400.071900.058600.0290*
H6B0.520400.005800.104100.0290*
H7D0.794 (4)0.126 (4)0.130 (2)0.0310*
H80.588200.052700.237100.0240*
H90.773000.159200.171700.0230*
H11A0.609200.261400.256400.0350*
H11B0.709500.325600.220000.0350*
H12A0.843400.235400.294200.0350*
H12B0.752200.293000.342600.0350*
H140.824700.040500.263700.0270*
H15A0.789400.137000.297500.0360*
H15B0.675200.102900.335500.0360*
H16A0.896400.081700.391800.0390*
H16B0.782500.077100.434900.0390*
H170.904000.100500.377900.0300*
H18A0.610500.049000.397100.0520*
H18B0.564800.129800.335000.0520*
H18C0.617200.180900.407400.0520*
H19A0.469900.146800.156200.0430*
H19B0.456600.227500.088800.0430*
H19C0.494600.277000.164900.0430*
H200.756100.096800.495100.0430*
H21A0.831100.274200.527800.0750*
H21B0.764100.281700.452700.0750*
H21C0.898700.278100.456000.0750*
H22A0.925800.007300.512600.0450*
H22B0.997500.101300.496800.0450*
H23A0.865800.070600.618300.0490*
H23B0.930600.183700.601900.0490*
H24A1.103200.075400.605500.0530*
H24B1.031800.024900.636200.0530*
H251.060000.183900.706900.0460*
H26A0.984100.101500.805700.0840*
H26B0.967900.013500.763900.0840*
H26C0.895900.093200.739600.0840*
H27A1.188800.096700.786300.1040*
H27B1.233300.092000.707200.1040*
H27C1.178700.016200.741500.1040*
H28A0.615600.047300.051900.0420*
H28B0.732400.018600.051700.0420*
H28C0.637700.042700.112400.0420*
H29A0.438300.056300.003100.0450*
H29B0.456000.103900.081200.0450*
H29C0.442200.187700.016200.0450*
H30A0.536400.136400.205700.0540*
H30B0.657800.185200.227800.0540*
H30C0.605100.206300.149600.0540*
H51A0.263500.287800.081500.0270*
H51B0.171000.367900.113700.0270*
H52A0.048600.337800.014900.0280*
H52B0.167400.378700.012700.0280*
H550.220800.083000.072800.0240*
H56A0.102200.070200.085200.0290*
H56B0.014000.006800.124000.0290*
H57D0.272 (4)0.114 (4)0.153 (3)0.0470*
H580.080200.095200.246400.0260*
H590.279600.147200.173800.0250*
H61A0.283300.329300.206100.0280*
H61B0.167400.320000.245800.0280*
H62A0.376600.224700.294400.0280*
H62B0.313500.325600.331500.0280*
H640.304700.041300.294000.0280*
H65A0.104400.017800.364500.0350*
H65B0.210700.096100.349500.0350*
H66A0.300700.037900.449100.0370*
H66B0.187800.026200.469300.0370*
H670.381000.114100.405400.0310*
H68A0.088200.172000.401700.0420*
H68B0.076800.229200.325100.0420*
H68C0.135500.295000.390400.0420*
H69A0.016100.277900.189100.0400*
H69B0.030200.163600.155800.0400*
H69C0.026500.273000.107600.0400*
H700.227800.226800.494000.0350*
H71A0.393800.346800.517600.0540*
H71B0.320200.366400.445800.0540*
H71C0.436100.299200.443900.0540*
H72A0.307200.081000.559500.0400*
H72B0.347600.197700.591700.0400*
H73A0.482800.050900.511300.0470*
H73B0.523800.172800.534200.0470*
H74A0.474000.001100.632900.0560*
H74B0.598500.032200.611500.0560*
H750.454900.175500.688000.0580*
H76A0.573200.288800.626200.1020*
H76B0.680900.215300.648700.1020*
H76C0.620200.288600.706900.1020*
H77A0.579800.140800.786700.1350*
H77B0.646400.052900.740400.1350*
H77C0.519000.028900.760000.1350*
H78A0.111600.060100.023900.0380*
H78B0.214600.014000.049000.0380*
H78C0.097900.014200.094200.0380*
H79A0.064700.179900.014000.0430*
H79B0.069800.046900.013900.0430*
H79C0.061500.113200.059400.0430*
H80A0.085000.185700.183500.0610*
H80B0.022500.104300.236400.0610*
H80C0.141700.156900.259700.0610*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
O30.053 (2)0.0299 (18)0.0307 (17)0.0041 (16)0.0119 (15)0.0056 (14)
O70.0294 (16)0.0225 (15)0.0266 (16)0.0089 (13)0.0010 (12)0.0045 (13)
C10.022 (2)0.019 (2)0.022 (2)0.0007 (16)0.0005 (17)0.0002 (17)
C20.028 (2)0.016 (2)0.027 (2)0.0018 (17)0.0024 (18)0.0047 (17)
C30.024 (2)0.021 (2)0.022 (2)0.0005 (18)0.0105 (17)0.0014 (18)
C40.022 (2)0.0176 (19)0.022 (2)0.0033 (17)0.0063 (16)0.0046 (17)
C50.0155 (18)0.017 (2)0.026 (2)0.0035 (16)0.0002 (16)0.0015 (18)
C60.026 (2)0.019 (2)0.028 (2)0.0061 (17)0.0015 (18)0.0024 (18)
C70.026 (2)0.020 (2)0.025 (2)0.0053 (18)0.0035 (18)0.0017 (18)
C80.0152 (18)0.019 (2)0.025 (2)0.0026 (16)0.0023 (16)0.0019 (17)
C90.020 (2)0.016 (2)0.022 (2)0.0023 (16)0.0024 (17)0.0001 (16)
C100.0133 (19)0.020 (2)0.023 (2)0.0023 (16)0.0014 (16)0.0005 (17)
C110.041 (3)0.023 (2)0.025 (2)0.006 (2)0.0071 (19)0.0012 (19)
C120.044 (3)0.020 (2)0.024 (2)0.001 (2)0.0011 (19)0.0049 (18)
C130.025 (2)0.031 (2)0.0146 (19)0.0034 (19)0.0019 (16)0.0018 (18)
C140.023 (2)0.023 (2)0.022 (2)0.0019 (18)0.0027 (17)0.0048 (17)
C150.033 (2)0.033 (2)0.024 (2)0.006 (2)0.0031 (19)0.0041 (19)
C160.035 (3)0.036 (3)0.028 (2)0.003 (2)0.000 (2)0.008 (2)
C170.023 (2)0.030 (2)0.022 (2)0.0020 (18)0.0052 (17)0.0016 (18)
C180.024 (2)0.056 (3)0.024 (2)0.007 (2)0.0005 (17)0.000 (2)
C190.018 (2)0.037 (3)0.031 (2)0.0007 (19)0.0011 (17)0.003 (2)
C200.035 (2)0.050 (3)0.022 (2)0.007 (2)0.0029 (19)0.000 (2)
C210.072 (4)0.048 (3)0.028 (3)0.023 (3)0.013 (2)0.018 (2)
C220.037 (3)0.054 (3)0.021 (2)0.003 (2)0.0013 (19)0.000 (2)
C230.044 (3)0.054 (3)0.024 (2)0.009 (3)0.002 (2)0.002 (2)
C240.044 (3)0.061 (4)0.027 (2)0.010 (3)0.001 (2)0.000 (2)
C250.055 (3)0.034 (3)0.025 (2)0.003 (2)0.007 (2)0.002 (2)
C260.064 (4)0.073 (4)0.031 (3)0.000 (3)0.003 (3)0.010 (3)
C270.061 (4)0.112 (5)0.034 (3)0.015 (4)0.017 (3)0.008 (3)
C280.040 (3)0.018 (2)0.024 (2)0.0012 (19)0.0051 (19)0.0012 (18)
C290.025 (2)0.030 (2)0.033 (2)0.006 (2)0.0095 (18)0.002 (2)
C300.051 (3)0.029 (2)0.027 (2)0.016 (2)0.008 (2)0.003 (2)
O530.069 (2)0.0273 (17)0.0258 (16)0.0064 (16)0.0128 (15)0.0007 (14)
O570.0364 (17)0.0221 (15)0.0357 (18)0.0082 (14)0.0045 (14)0.0054 (14)
C510.023 (2)0.016 (2)0.028 (2)0.0033 (16)0.0017 (18)0.0012 (17)
C520.022 (2)0.021 (2)0.028 (2)0.0000 (17)0.0005 (18)0.0001 (18)
C530.025 (2)0.021 (2)0.024 (2)0.0004 (18)0.0067 (17)0.0024 (18)
C540.022 (2)0.016 (2)0.029 (2)0.0016 (17)0.0027 (17)0.0023 (18)
C550.0159 (18)0.020 (2)0.024 (2)0.0004 (16)0.0018 (16)0.0047 (18)
C560.025 (2)0.021 (2)0.026 (2)0.0041 (17)0.0005 (18)0.0027 (18)
C570.028 (2)0.017 (2)0.030 (2)0.0045 (17)0.0020 (18)0.0058 (18)
C580.0195 (19)0.020 (2)0.024 (2)0.0000 (16)0.0003 (16)0.0080 (17)
C590.021 (2)0.021 (2)0.021 (2)0.0016 (16)0.0003 (17)0.0023 (17)
C600.015 (2)0.020 (2)0.028 (2)0.0011 (16)0.0019 (17)0.0038 (18)
C610.026 (2)0.022 (2)0.022 (2)0.0002 (17)0.0034 (17)0.0006 (17)
C620.025 (2)0.022 (2)0.024 (2)0.0050 (18)0.0012 (17)0.0013 (18)
C630.021 (2)0.022 (2)0.024 (2)0.0043 (17)0.0029 (17)0.0010 (17)
C640.021 (2)0.019 (2)0.030 (2)0.0001 (17)0.0018 (18)0.0038 (18)
C650.034 (2)0.026 (2)0.026 (2)0.0006 (19)0.0010 (19)0.0069 (18)
C660.038 (2)0.031 (2)0.025 (2)0.000 (2)0.0010 (19)0.004 (2)
C670.030 (2)0.026 (2)0.022 (2)0.0062 (19)0.0040 (17)0.0025 (18)
C680.023 (2)0.033 (2)0.027 (2)0.0027 (19)0.0027 (17)0.003 (2)
C690.022 (2)0.027 (2)0.032 (2)0.0024 (18)0.0023 (17)0.0035 (19)
C700.032 (2)0.031 (2)0.025 (2)0.000 (2)0.0036 (19)0.003 (2)
C710.047 (3)0.035 (3)0.025 (2)0.004 (2)0.000 (2)0.007 (2)
C720.043 (3)0.037 (3)0.020 (2)0.002 (2)0.0008 (19)0.0020 (19)
C730.047 (3)0.044 (3)0.026 (2)0.008 (2)0.002 (2)0.008 (2)
C740.058 (3)0.051 (3)0.030 (2)0.019 (3)0.009 (2)0.010 (2)
C750.062 (3)0.059 (3)0.024 (2)0.016 (3)0.006 (2)0.004 (2)
C760.062 (4)0.078 (5)0.064 (4)0.012 (4)0.002 (3)0.027 (4)
C770.140 (6)0.091 (5)0.037 (3)0.022 (5)0.034 (4)0.004 (4)
C780.026 (2)0.023 (2)0.028 (2)0.0015 (18)0.0037 (18)0.0027 (19)
C790.026 (2)0.026 (2)0.033 (2)0.0021 (19)0.0068 (18)0.004 (2)
C800.061 (3)0.025 (2)0.034 (3)0.013 (2)0.005 (2)0.005 (2)
Geometric parameters (Å, º) top
O3—C31.215 (5)C30—H30C0.9794
O7—C71.436 (4)C30—H30B0.9793
O7—H7D0.82 (5)C30—H30A0.9803
O53—C531.213 (5)C51—C521.531 (5)
O57—C571.446 (4)C51—C601.526 (5)
O57—H57D0.82 (5)C52—C531.493 (5)
C1—C101.541 (5)C53—C541.520 (5)
C1—C21.531 (5)C54—C781.530 (5)
C2—C31.497 (5)C54—C791.542 (5)
C3—C41.520 (5)C54—C551.570 (5)
C4—C291.549 (5)C55—C561.523 (5)
C4—C51.567 (5)C55—C601.542 (5)
C4—C281.527 (5)C56—C571.528 (5)
C5—C101.546 (5)C57—C581.539 (5)
C5—C61.523 (5)C57—C801.536 (6)
C6—C71.541 (5)C58—C641.541 (5)
C7—C81.544 (5)C58—C591.555 (5)
C7—C301.522 (6)C59—C601.556 (5)
C8—C141.538 (5)C59—C611.540 (5)
C8—C91.556 (5)C60—C691.548 (5)
C9—C101.553 (5)C61—C621.519 (5)
C9—C111.525 (5)C62—C631.516 (5)
C10—C191.537 (5)C63—C671.554 (5)
C11—C121.528 (6)C63—C681.535 (5)
C12—C131.528 (6)C63—C641.553 (5)
C13—C181.533 (5)C64—C651.541 (5)
C13—C141.549 (6)C65—C661.540 (6)
C13—C171.543 (5)C66—C671.549 (6)
C14—C151.531 (6)C67—C701.543 (6)
C15—C161.539 (6)C70—C721.529 (6)
C16—C171.547 (6)C70—C711.524 (7)
C17—C201.549 (5)C72—C731.530 (7)
C20—C221.540 (6)C73—C741.521 (6)
C20—C211.541 (7)C74—C751.522 (6)
C22—C231.510 (5)C75—C761.525 (9)
C23—C241.515 (7)C75—C771.525 (8)
C24—C251.528 (6)C51—H51A0.9893
C25—C261.510 (6)C51—H51B0.9902
C25—C271.522 (7)C52—H52A0.9907
C1—H1A0.9902C52—H52B0.9904
C1—H1B0.9894C55—H551.0000
C2—H2B0.9898C56—H56A0.9899
C2—H2A0.9895C56—H56B0.9901
C5—H51.0002C58—H581.0002
C6—H6B0.9900C59—H591.0006
C6—H6A0.9906C61—H61A0.9892
C8—H80.9998C61—H61B0.9897
C9—H90.9994C62—H62A0.9903
C11—H11B0.9899C62—H62B0.9899
C11—H11A0.9902C64—H640.9992
C12—H12B0.9901C65—H65A0.9903
C12—H12A0.9906C65—H65B0.9898
C14—H141.0003C66—H66A0.9890
C15—H15B0.9898C66—H66B0.9895
C15—H15A0.9917C67—H671.0002
C16—H16B0.9904C68—H68A0.9796
C16—H16A0.9895C68—H68B0.9800
C17—H170.9995C68—H68C0.9798
C18—H18A0.9791C69—H69A0.9805
C18—H18C0.9803C69—H69B0.9800
C18—H18B0.9806C69—H69C0.9788
C19—H19C0.9810C70—H701.0004
C19—H19B0.9807C71—H71A0.9795
C19—H19A0.9797C71—H71B0.9800
C20—H201.0001C71—H71C0.9806
C21—H21C0.9805C72—H72A0.9892
C21—H21B0.9809C72—H72B0.9906
C21—H21A0.9789C73—H73A0.9901
C22—H22B0.9896C73—H73B0.9906
C22—H22A0.9899C74—H74A0.9896
C23—H23B0.9894C74—H74B0.9900
C23—H23A0.9902C75—H750.9998
C24—H24B0.9896C76—H76A0.9795
C24—H24A0.9901C76—H76B0.9798
C25—H251.0008C76—H76C0.9804
C26—H26C0.9803C77—H77A0.9789
C26—H26B0.9800C77—H77B0.9792
C26—H26A0.9801C77—H77C0.9804
C27—H27A0.9808C78—H78A0.9808
C27—H27C0.9812C78—H78B0.9804
C27—H27B0.9800C78—H78C0.9809
C28—H28B0.9798C79—H79A0.9804
C28—H28A0.9804C79—H79B0.9806
C28—H28C0.9811C79—H79C0.9799
C29—H29B0.9785C80—H80A0.9806
C29—H29C0.9807C80—H80B0.9799
C29—H29A0.9801C80—H80C0.9789
C7—O7—H7D114 (3)C7—C30—H30B109.49
C57—O57—H57D108 (3)C52—C51—C60113.2 (3)
C2—C1—C10113.0 (3)C51—C52—C53111.7 (3)
C1—C2—C3111.4 (3)O53—C53—C54122.0 (3)
O3—C3—C4122.4 (3)C52—C53—C54116.7 (3)
C2—C3—C4116.0 (3)O53—C53—C52121.3 (3)
O3—C3—C2121.6 (3)C53—C54—C78108.0 (3)
C3—C4—C28108.5 (3)C53—C54—C79107.2 (3)
C3—C4—C29107.4 (3)C55—C54—C78110.2 (3)
C5—C4—C29115.5 (3)C55—C54—C79113.9 (3)
C28—C4—C29107.9 (3)C78—C54—C79108.6 (3)
C3—C4—C5107.8 (3)C53—C54—C55108.7 (3)
C5—C4—C28109.6 (3)C54—C55—C56113.9 (3)
C4—C5—C6113.4 (3)C56—C55—C60110.0 (3)
C6—C5—C10110.2 (3)C54—C55—C60117.4 (3)
C4—C5—C10118.0 (3)C55—C56—C57114.6 (3)
C5—C6—C7113.5 (3)O57—C57—C56109.3 (3)
O7—C7—C8106.1 (3)O57—C57—C58105.9 (3)
C6—C7—C8110.9 (3)C56—C57—C58111.5 (3)
C6—C7—C30106.6 (3)C56—C57—C80106.5 (3)
O7—C7—C30110.9 (3)O57—C57—C80109.4 (3)
O7—C7—C6108.8 (3)C58—C57—C80114.2 (3)
C8—C7—C30113.4 (3)C57—C58—C64115.6 (3)
C7—C8—C14114.4 (3)C59—C58—C64109.8 (3)
C9—C8—C14107.3 (3)C57—C58—C59108.5 (3)
C7—C8—C9112.3 (3)C58—C59—C61115.6 (3)
C8—C9—C11110.1 (3)C60—C59—C61112.5 (3)
C10—C9—C11112.5 (3)C58—C59—C60112.0 (3)
C8—C9—C10115.5 (3)C51—C60—C59109.4 (3)
C1—C10—C19109.2 (3)C51—C60—C69108.8 (3)
C5—C10—C9106.7 (3)C55—C60—C59105.7 (3)
C1—C10—C9109.0 (3)C55—C60—C69114.4 (3)
C9—C10—C19110.2 (3)C59—C60—C69109.7 (3)
C1—C10—C5107.8 (3)C51—C60—C55108.7 (3)
C5—C10—C19113.8 (3)C59—C61—C62113.6 (3)
C9—C11—C12114.1 (3)C61—C62—C63111.2 (3)
C11—C12—C13111.6 (3)C62—C63—C64107.1 (3)
C12—C13—C14107.3 (3)C62—C63—C68110.1 (3)
C12—C13—C18111.1 (4)C64—C63—C67100.8 (3)
C14—C13—C17101.2 (3)C64—C63—C68112.3 (3)
C17—C13—C18110.7 (3)C67—C63—C68109.8 (3)
C12—C13—C17115.0 (3)C62—C63—C67116.5 (3)
C14—C13—C18111.1 (3)C58—C64—C63114.3 (3)
C8—C14—C13114.2 (3)C58—C64—C65119.2 (3)
C8—C14—C15121.5 (3)C63—C64—C65102.7 (3)
C13—C14—C15103.3 (3)C64—C65—C66105.2 (3)
C14—C15—C16103.7 (4)C65—C66—C67106.6 (3)
C15—C16—C17107.4 (3)C63—C67—C66103.6 (3)
C13—C17—C20119.3 (3)C63—C67—C70118.5 (3)
C13—C17—C16104.2 (3)C66—C67—C70112.2 (3)
C16—C17—C20111.8 (3)C67—C70—C71112.6 (3)
C17—C20—C22109.8 (3)C67—C70—C72113.0 (4)
C21—C20—C22109.3 (4)C71—C70—C72110.8 (4)
C17—C20—C21112.4 (3)C70—C72—C73115.8 (3)
C20—C22—C23116.4 (4)C72—C73—C74113.1 (3)
C22—C23—C24112.9 (4)C73—C74—C75116.2 (4)
C23—C24—C25115.4 (4)C74—C75—C77110.2 (5)
C26—C25—C27111.2 (4)C76—C75—C77110.4 (5)
C24—C25—C26112.3 (4)C74—C75—C76112.1 (4)
C24—C25—C27111.2 (4)C52—C51—H51A108.92
C2—C1—H1A109.07C52—C51—H51B108.93
C10—C1—H1A108.91C60—C51—H51A108.93
C10—C1—H1B108.93C60—C51—H51B108.92
C2—C1—H1B109.06H51A—C51—H51B107.83
H1A—C1—H1B107.75C51—C52—H52A109.21
C1—C2—H2B109.27C51—C52—H52B109.26
C3—C2—H2A109.37C53—C52—H52A109.33
C3—C2—H2B109.38C53—C52—H52B109.33
H2A—C2—H2B108.00H52A—C52—H52B107.96
C1—C2—H2A109.34C54—C55—H55104.76
C4—C5—H5104.63C56—C55—H55104.71
C6—C5—H5104.55C60—C55—H55104.65
C10—C5—H5104.59C55—C56—H56A108.66
C5—C6—H6B108.87C55—C56—H56B108.57
C7—C6—H6A108.84C57—C56—H56A108.61
C5—C6—H6A108.83C57—C56—H56B108.63
H6A—C6—H6B107.71H56A—C56—H56B107.58
C7—C6—H6B108.90C57—C58—H58107.50
C7—C8—H8107.44C59—C58—H58107.54
C14—C8—H8107.51C64—C58—H58107.63
C9—C8—H8107.53C58—C59—H59105.22
C10—C9—H9105.95C60—C59—H59105.23
C11—C9—H9106.07C61—C59—H59105.27
C8—C9—H9106.00C59—C61—H61A108.88
C9—C11—H11A108.75C59—C61—H61B108.83
C12—C11—H11A108.75C62—C61—H61A108.86
C12—C11—H11B108.75C62—C61—H61B108.85
C9—C11—H11B108.66H61A—C61—H61B107.70
H11A—C11—H11B107.63C61—C62—H62A109.35
C11—C12—H12B109.30C61—C62—H62B109.37
C13—C12—H12A109.26C63—C62—H62A109.41
C11—C12—H12A109.40C63—C62—H62B109.45
H12A—C12—H12B107.91H62A—C62—H62B107.97
C13—C12—H12B109.27C58—C64—H64106.58
C8—C14—H14105.49C63—C64—H64106.63
C15—C14—H14105.53C65—C64—H64106.62
C13—C14—H14105.49C64—C65—H65A110.67
C14—C15—H15B111.05C64—C65—H65B110.68
C16—C15—H15A111.01C66—C65—H65A110.73
C14—C15—H15A110.95C66—C65—H65B110.67
H15A—C15—H15B109.00H65A—C65—H65B108.87
C16—C15—H15B111.07C65—C66—H66A110.40
C15—C16—H16A110.29C65—C66—H66B110.40
C17—C16—H16A110.24C67—C66—H66A110.37
C17—C16—H16B110.21C67—C66—H66B110.41
H16A—C16—H16B108.56H66A—C66—H66B108.68
C15—C16—H16B110.15C63—C67—H67107.28
C16—C17—H17106.91C66—C67—H67107.27
C20—C17—H17106.97C70—C67—H67107.31
C13—C17—H17106.99C63—C68—H68A109.43
C13—C18—H18B109.43C63—C68—H68B109.47
C13—C18—H18C109.45C63—C68—H68C109.46
H18A—C18—H18B109.48H68A—C68—H68B109.45
H18A—C18—H18C109.48H68A—C68—H68C109.49
H18B—C18—H18C109.43H68B—C68—H68C109.53
C13—C18—H18A109.55C60—C69—H69A109.43
C10—C19—H19A109.53C60—C69—H69B109.47
C10—C19—H19B109.38C60—C69—H69C109.49
H19A—C19—H19B109.54H69A—C69—H69B109.42
H19A—C19—H19C109.45H69A—C69—H69C109.44
C10—C19—H19C109.46H69B—C69—H69C109.57
H19B—C19—H19C109.46C67—C70—H70106.67
C21—C20—H20108.40C71—C70—H70106.63
C22—C20—H20108.35C72—C70—H70106.59
C17—C20—H20108.45C70—C71—H71A109.49
C20—C21—H21B109.41C70—C71—H71B109.45
C20—C21—H21C109.43C70—C71—H71C109.42
C20—C21—H21A109.52H71A—C71—H71B109.54
H21A—C21—H21C109.55H71A—C71—H71C109.50
H21B—C21—H21C109.47H71B—C71—H71C109.42
H21A—C21—H21B109.44C70—C72—H72A108.43
C20—C22—H22A108.20C70—C72—H72B108.28
C20—C22—H22B108.16C73—C72—H72A108.32
C23—C22—H22B108.22C73—C72—H72B108.30
H22A—C22—H22B107.32H72A—C72—H72B107.45
C23—C22—H22A108.17C72—C73—H73A108.97
C22—C23—H23B109.03C72—C73—H73B108.94
C24—C23—H23A108.96C74—C73—H73A109.03
C24—C23—H23B109.01C74—C73—H73B109.00
H23A—C23—H23B107.82H73A—C73—H73B107.71
C22—C23—H23A109.03C73—C74—H74A108.24
C23—C24—H24A108.36C73—C74—H74B108.27
C23—C24—H24B108.47C75—C74—H74A108.25
C25—C24—H24B108.39C75—C74—H74B108.25
H24A—C24—H24B107.52H74A—C74—H74B107.35
C25—C24—H24A108.42C74—C75—H75107.98
C26—C25—H25107.20C76—C75—H75108.06
C27—C25—H25107.27C77—C75—H75108.01
C24—C25—H25107.36C75—C76—H76A109.44
C25—C26—H26B109.51C75—C76—H76B109.48
C25—C26—H26C109.51C75—C76—H76C109.41
C25—C26—H26A109.46H76A—C76—H76B109.59
H26A—C26—H26C109.50H76A—C76—H76C109.43
H26B—C26—H26C109.45H76B—C76—H76C109.48
H26A—C26—H26B109.41C75—C77—H77A109.42
C25—C27—H27A109.50C75—C77—H77B109.42
C25—C27—H27C109.44C75—C77—H77C109.36
H27A—C27—H27B109.51H77A—C77—H77B109.59
C25—C27—H27B109.49H77A—C77—H77C109.51
H27B—C27—H27C109.52H77B—C77—H77C109.52
H27A—C27—H27C109.38C54—C78—H78A109.48
C4—C28—H28B109.49C54—C78—H78B109.48
C4—C28—H28C109.47C54—C78—H78C109.54
C4—C28—H28A109.54H78A—C78—H78B109.49
H28A—C28—H28C109.41H78A—C78—H78C109.39
H28B—C28—H28C109.48H78B—C78—H78C109.46
H28A—C28—H28B109.43C54—C79—H79A109.44
C4—C29—H29B109.53C54—C79—H79B109.48
C4—C29—H29C109.41C54—C79—H79C109.52
H29A—C29—H29B109.57H79A—C79—H79B109.45
H29A—C29—H29C109.43H79A—C79—H79C109.45
H29B—C29—H29C109.43H79B—C79—H79C109.49
C4—C29—H29A109.45C57—C80—H80A109.43
C7—C30—H30A109.53C57—C80—H80B109.46
C7—C30—H30C109.46C57—C80—H80C109.47
H30A—C30—H30B109.46H80A—C80—H80B109.45
H30A—C30—H30C109.41H80A—C80—H80C109.55
H30B—C30—H30C109.48H80B—C80—H80C109.48
C2—C1—C10—C9168.3 (3)C60—C51—C52—C5355.5 (4)
C2—C1—C10—C552.8 (4)C52—C51—C60—C5553.2 (4)
C2—C1—C10—C1971.3 (4)C52—C51—C60—C59168.2 (3)
C10—C1—C2—C356.4 (4)C52—C51—C60—C6971.9 (4)
C1—C2—C3—C455.2 (4)C51—C52—C53—C5452.9 (4)
C1—C2—C3—O3123.8 (4)C51—C52—C53—O53126.7 (4)
O3—C3—C4—C29105.0 (4)O53—C53—C54—C79103.7 (4)
C2—C3—C4—C549.2 (4)O53—C53—C54—C7813.2 (5)
C2—C3—C4—C2975.9 (4)C52—C53—C54—C7976.7 (4)
O3—C3—C4—C5129.9 (4)C52—C53—C54—C5546.8 (4)
C2—C3—C4—C28167.8 (3)C52—C53—C54—C78166.4 (3)
O3—C3—C4—C2811.3 (5)O53—C53—C54—C55132.8 (4)
C28—C4—C5—C10166.4 (3)C78—C54—C55—C60164.6 (3)
C29—C4—C5—C659.5 (4)C79—C54—C55—C5657.6 (4)
C29—C4—C5—C1071.5 (4)C79—C54—C55—C6073.0 (4)
C3—C4—C5—C6179.5 (3)C78—C54—C55—C5664.8 (4)
C28—C4—C5—C662.6 (4)C53—C54—C55—C56177.1 (3)
C3—C4—C5—C1048.5 (4)C53—C54—C55—C6046.4 (4)
C6—C5—C10—C1176.6 (3)C54—C55—C56—C57169.3 (3)
C4—C5—C6—C7163.4 (3)C54—C55—C60—C6971.3 (4)
C4—C5—C10—C1970.2 (4)C56—C55—C60—C51177.1 (3)
C6—C5—C10—C959.6 (4)C56—C55—C60—C5959.7 (4)
C6—C5—C10—C1962.2 (4)C56—C55—C60—C6961.1 (4)
C4—C5—C10—C151.0 (4)C60—C55—C56—C5756.5 (4)
C4—C5—C10—C9168.0 (3)C54—C55—C60—C5150.5 (4)
C10—C5—C6—C761.8 (4)C54—C55—C60—C59167.9 (3)
C5—C6—C7—O763.3 (4)C55—C56—C57—O5764.9 (4)
C5—C6—C7—C30177.1 (3)C55—C56—C57—C5851.9 (4)
C5—C6—C7—C853.1 (4)C55—C56—C57—C80177.0 (3)
C6—C7—C8—C14168.0 (3)C56—C57—C58—C64175.3 (3)
C6—C7—C8—C945.4 (4)C80—C57—C58—C59172.3 (3)
C30—C7—C8—C9165.3 (3)C80—C57—C58—C6463.9 (4)
O7—C7—C8—C1450.0 (4)C56—C57—C58—C5951.5 (4)
O7—C7—C8—C972.7 (4)O57—C57—C58—C5967.3 (3)
C30—C7—C8—C1472.1 (4)O57—C57—C58—C6456.4 (4)
C7—C8—C9—C1049.5 (4)C57—C58—C59—C6060.4 (4)
C7—C8—C14—C13174.3 (3)C57—C58—C64—C63174.4 (3)
C7—C8—C14—C1549.4 (5)C57—C58—C64—C6563.7 (4)
C9—C8—C14—C1360.3 (4)C59—C58—C64—C6351.3 (4)
C9—C8—C14—C15174.8 (3)C59—C58—C64—C65173.2 (3)
C14—C8—C9—C1155.2 (4)C64—C58—C59—C6141.8 (4)
C7—C8—C9—C11178.2 (3)C57—C58—C59—C61169.0 (3)
C14—C8—C9—C10176.1 (3)C64—C58—C59—C60172.4 (3)
C11—C9—C10—C5177.2 (3)C58—C59—C60—C51178.9 (3)
C10—C9—C11—C12174.4 (3)C61—C59—C60—C55163.7 (3)
C11—C9—C10—C1958.8 (4)C61—C59—C60—C6972.5 (4)
C8—C9—C11—C1255.3 (4)C58—C59—C61—C6244.7 (4)
C11—C9—C10—C161.0 (4)C60—C59—C61—C62175.0 (3)
C8—C9—C10—C1968.7 (4)C58—C59—C60—C5564.2 (4)
C8—C9—C10—C1171.4 (3)C58—C59—C60—C6959.6 (4)
C8—C9—C10—C555.3 (4)C61—C59—C60—C5146.8 (4)
C9—C11—C12—C1355.4 (5)C59—C61—C62—C6354.6 (4)
C11—C12—C13—C1867.6 (4)C61—C62—C63—C67173.0 (3)
C11—C12—C13—C17165.7 (3)C61—C62—C63—C6861.2 (4)
C11—C12—C13—C1454.1 (4)C61—C62—C63—C6461.1 (4)
C12—C13—C14—C15166.3 (3)C62—C63—C64—C65167.8 (3)
C17—C13—C14—C8179.5 (3)C68—C63—C64—C5859.3 (4)
C12—C13—C14—C859.6 (4)C67—C63—C64—C58176.1 (3)
C14—C13—C17—C1636.5 (4)C67—C63—C64—C6545.5 (3)
C18—C13—C17—C1681.4 (4)C62—C63—C64—C5861.6 (4)
C18—C13—C17—C2044.2 (5)C64—C63—C67—C6640.6 (3)
C14—C13—C17—C20162.0 (3)C64—C63—C67—C70165.7 (3)
C12—C13—C17—C16151.7 (3)C68—C63—C67—C6678.0 (4)
C12—C13—C17—C2082.7 (4)C68—C63—C67—C7047.1 (4)
C18—C13—C14—C1572.1 (4)C68—C63—C64—C6571.3 (4)
C17—C13—C14—C1545.4 (4)C62—C63—C67—C66156.0 (3)
C18—C13—C14—C861.9 (4)C62—C63—C67—C7078.8 (4)
C13—C14—C15—C1636.2 (4)C63—C64—C65—C6633.0 (4)
C8—C14—C15—C16166.0 (3)C58—C64—C65—C66160.6 (3)
C14—C15—C16—C1713.2 (4)C64—C65—C66—C677.6 (4)
C15—C16—C17—C1314.8 (4)C65—C66—C67—C70149.8 (4)
C15—C16—C17—C20145.0 (4)C65—C66—C67—C6320.8 (4)
C13—C17—C20—C2155.7 (5)C63—C67—C70—C7162.7 (5)
C13—C17—C20—C22177.7 (4)C63—C67—C70—C72170.8 (3)
C16—C17—C20—C21177.6 (4)C66—C67—C70—C71176.5 (4)
C16—C17—C20—C2260.5 (5)C66—C67—C70—C7249.9 (5)
C17—C20—C22—C23175.7 (4)C71—C70—C72—C7363.3 (5)
C21—C20—C22—C2360.6 (5)C67—C70—C72—C7364.2 (5)
C20—C22—C23—C24176.5 (4)C70—C72—C73—C74173.2 (4)
C22—C23—C24—C25168.4 (4)C72—C73—C74—C7564.9 (6)
C23—C24—C25—C2663.5 (6)C73—C74—C75—C7659.6 (6)
C23—C24—C25—C27171.2 (5)C73—C74—C75—C77177.0 (5)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7D···O53i0.82 (5)2.06 (5)2.883 (4)176 (4)
O57—H57D···O3i0.82 (5)2.14 (5)2.949 (4)171 (5)
C5—H5···O71.002.532.985 (4)107
C59—H59···O571.002.452.902 (5)107
C64—H64···O571.002.542.915 (5)102
Symmetry code: (i) x+1, y1/2, z.

Experimental details

Crystal data
Chemical formulaC30H52O2
Mr444.72
Crystal system, space groupMonoclinic, P21
Temperature (K)150
a, b, c (Å)11.9017 (9), 12.0284 (10), 18.8388 (11)
β (°) 92.184 (5)
V3)2695.0 (3)
Z4
Radiation typeMo Kα
µ (mm1)0.07
Crystal size (mm)0.50 × 0.50 × 0.20
Data collection
DiffractometerEnraf-Nonius CAD-4-Turbo
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
7483, 6469, 4258
Rint0.042
(sin θ/λ)max1)0.649
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.065, 0.137, 1.04
No. of reflections6469
No. of parameters599
No. of restraints1
H-atom treatmentH atoms treated by a mixture of independent and constrained refinement
Δρmax, Δρmin (e Å3)0.26, 0.22

Computer programs: Locally modified CAD-4 Software (Enraf-Nonius, 1989), SET4 (de Boer & Duisenberg, 1984), HELENA (Spek, 1997), SHELXS86 (Sheldrick, 1985), SHELXL97 (Sheldrick, 1997), PLATON (Spek, 2001), PLATON.

Selected bond lengths (Å) top
O3—C31.215 (5)O53—C531.213 (5)
O7—C71.436 (4)O57—C571.446 (4)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O7—H7D···O53i0.82 (5)2.06 (5)2.883 (4)176 (4)
O57—H57D···O3i0.82 (5)2.14 (5)2.949 (4)171 (5)
Symmetry code: (i) x+1, y1/2, z.
 

Follow Acta Cryst. E
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds