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In the title compound, C20H28O7, the six-membered sugar ring adopts a distorted chair conformation. Inter­molecular O—H...O hydrogen bonds link the mol­ecules into zigzag chains extending along the a axis. The crystal packing is further stabilized by weak inter­molecular C—H...O hydrogen bonds.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806035264/cv2108sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806035264/cv2108Isup2.hkl
Contains datablock I

CCDC reference: 624186

Key indicators

  • Single-crystal X-ray study
  • T = 298 K
  • Mean [sigma](C-C) = 0.005 Å
  • Disorder in main residue
  • R factor = 0.058
  • wR factor = 0.171
  • Data-to-parameter ratio = 11.1

checkCIF/PLATON results

No syntax errors found



Alert level B PLAT029_ALERT_3_B _diffrn_measured_fraction_theta_full Low ....... 0.95
Alert level C REFLT03_ALERT_1_C Reflection count < 95% complete From the CIF: _diffrn_reflns_theta_max 28.29 From the CIF: _diffrn_reflns_theta_full 28.29 From the CIF: _reflns_number_total 2897 TEST2: Reflns within _diffrn_reflns_theta_max Count of symmetry unique reflns 3054 Completeness (_total/calc) 94.86% PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 2.77 Ratio PLAT220_ALERT_2_C Large Non-Solvent O Ueq(max)/Ueq(min) ... 2.68 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.47 Ratio PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C16 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17 PLAT242_ALERT_2_C Check Low Ueq as Compared to Neighbors for C17' PLAT301_ALERT_3_C Main Residue Disorder ......................... 13.00 Perc. PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT480_ALERT_4_C Long H...A H-Bond Reported H10A .. O4 .. 2.61 Ang.
Alert level G REFLT03_ALERT_4_G 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. From the CIF: _diffrn_reflns_theta_max 28.29 From the CIF: _reflns_number_total 2897 Count of symmetry unique reflns 3054 Completeness (_total/calc) 94.86% 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 PLAT200_ALERT_1_G Check the Reported _diffrn_ambient_temperature . 293 K PLAT791_ALERT_1_G Confirm the Absolute Configuration of C1 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C2 = . S PLAT791_ALERT_1_G Confirm the Absolute Configuration of C3 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C4 = . R PLAT791_ALERT_1_G Confirm the Absolute Configuration of C5 = . S
0 ALERT level A = In general: serious problem 1 ALERT level B = Potentially serious problem 10 ALERT level C = Check and explain 7 ALERT level G = General alerts; check 7 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 5 ALERT type 2 Indicator that the structure model may be wrong or deficient 4 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion 0 ALERT type 5 Informative message, check

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT (Bruker, 1999); data reduction: SAINT; program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: SHELXTL (Bruker, 1999) and Mercury (Macrae et al., 2006); software used to prepare material for publication: SHELXTL.

Phenyl 3,4-O-isopropylidene-6-O-pivalyl-β-D-galactopyranoside top
Crystal data top
C20H28O7F(000) = 816
Mr = 380.42Dx = 1.178 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 1528 reflections
a = 5.8611 (11) Åθ = 2.4–22.4°
b = 18.529 (3) ŵ = 0.09 mm1
c = 19.756 (4) ÅT = 298 K
V = 2145.5 (7) Å3Block, colourless
Z = 40.5 × 0.34 × 0.2 mm
Data collection top
Bruker SMART CCD area-detector
diffractometer
2897 independent reflections
Radiation source: fine-focus sealed tube1993 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.037
φ and ω scansθmax = 28.3°, θmin = 1.5°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 77
Tmin = 0.970, Tmax = 0.981k = 2320
12805 measured reflectionsl = 2522
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)] = 0.058Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.171H-atom parameters constrained
S = 1.02 w = 1/[σ2(Fo2) + (0.1046P)2 + 0.091P]
where P = (Fo2 + 2Fc2)/3
2897 reflections(Δ/σ)max < 0.001
260 parametersΔρmax = 0.32 e Å3
44 restraintsΔρmin = 0.21 e Å3
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) 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*/UeqOcc. (<1)
C170.8991 (17)1.1729 (5)0.1111 (4)0.093 (2)0.630 (7)
C180.742 (2)1.1635 (6)0.1732 (5)0.104 (3)0.630 (7)
H18D0.76841.11700.19320.156*0.630 (7)
H18E0.77451.20050.20570.156*0.630 (7)
H18F0.58561.16700.15920.156*0.630 (7)
C191.019 (3)1.2421 (5)0.0853 (5)0.132 (3)0.630 (7)
H19D1.13881.22910.05450.198*0.630 (7)
H19E0.91001.27210.06240.198*0.630 (7)
H19F1.08231.26790.12300.198*0.630 (7)
C201.0904 (19)1.1310 (6)0.1459 (5)0.124 (3)0.630 (7)
H20D1.21571.12510.11510.185*0.630 (7)
H20E1.14091.15710.18510.185*0.630 (7)
H20F1.03491.08440.15940.185*0.630 (7)
C17'0.888 (3)1.1820 (8)0.1038 (8)0.093 (2)0.370 (7)
C18'0.701 (3)1.1919 (10)0.1556 (9)0.104 (3)0.370 (7)
H18A0.56681.21000.13370.156*0.370 (7)
H18B0.66791.14630.17650.156*0.370 (7)
H18C0.75071.22560.18950.156*0.370 (7)
C19'0.776 (4)1.2535 (8)0.0859 (10)0.132 (3)0.370 (7)
H19A0.84551.27300.04590.198*0.370 (7)
H19B0.61611.24600.07790.198*0.370 (7)
H19C0.79491.28680.12280.198*0.370 (7)
C20'1.142 (3)1.1941 (12)0.1108 (9)0.124 (3)0.370 (7)
H20A1.21111.19500.06670.185*0.370 (7)
H20B1.16901.23940.13310.185*0.370 (7)
H20C1.20781.15580.13700.185*0.370 (7)
O10.6387 (4)0.95281 (11)0.05225 (11)0.0527 (6)
O20.3875 (4)0.94308 (11)0.08182 (11)0.0558 (6)
O30.1960 (4)0.83956 (11)0.05772 (11)0.0582 (6)
O40.3897 (4)0.77271 (11)0.06708 (12)0.0578 (6)
H4A0.48780.74150.06260.087*
O50.6176 (5)1.10829 (13)0.05010 (14)0.0730 (8)
O60.9602 (7)1.1087 (3)0.0074 (3)0.1405 (17)
O70.7670 (4)0.85682 (12)0.11170 (10)0.0550 (6)
C10.4452 (6)0.99333 (15)0.03063 (17)0.0532 (8)
H1A0.35721.00690.07080.064*
C20.2913 (6)0.95101 (15)0.01567 (16)0.0498 (8)
H2A0.14300.97520.01900.060*
C30.2560 (6)0.87252 (15)0.00501 (16)0.0486 (7)
H3A0.12770.86910.03660.058*
C40.4640 (6)0.83739 (15)0.03557 (16)0.0477 (7)
H4B0.57390.82600.00020.057*
C50.5717 (6)0.88877 (16)0.08581 (16)0.0482 (7)
H5A0.46430.89990.12240.058*
C60.2728 (7)0.88452 (17)0.11277 (17)0.0563 (8)
C70.0638 (9)0.9096 (2)0.1514 (3)0.0910 (14)
H7A0.03500.93600.12160.136*
H7B0.11010.94030.18810.136*
H7C0.01610.86850.16910.136*
C80.4402 (9)0.8437 (2)0.1558 (2)0.0804 (12)
H8A0.56830.82940.12870.121*
H8B0.36760.80160.17420.121*
H8C0.49170.87410.19210.121*
C90.8623 (6)0.88369 (16)0.17077 (15)0.0512 (8)
C101.0601 (7)0.84970 (18)0.19154 (17)0.0575 (8)
H10A1.12100.81230.16580.069*
C111.1677 (8)0.8711 (2)0.25043 (18)0.0702 (10)
H11A1.30220.84880.26400.084*
C121.0757 (10)0.9254 (2)0.2889 (2)0.0855 (14)
H12A1.14450.93910.32930.103*
C130.8841 (10)0.9590 (3)0.2675 (2)0.0924 (15)
H13A0.82420.99640.29330.111*
C140.7740 (9)0.9394 (2)0.2082 (2)0.0780 (12)
H14A0.64320.96350.19410.094*
C150.5319 (7)1.06115 (17)0.00195 (19)0.0640 (10)
H15A0.40961.08480.02650.077*
H15B0.65271.04970.03380.077*
C160.8331 (8)1.1290 (2)0.0492 (2)0.0790 (12)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C17'0.070 (3)0.080 (4)0.129 (4)0.016 (3)0.001 (3)0.042 (3)
C18'0.110 (5)0.108 (6)0.094 (5)0.005 (5)0.016 (4)0.010 (4)
C19'0.182 (7)0.083 (4)0.132 (4)0.019 (5)0.032 (6)0.015 (3)
C20'0.118 (5)0.143 (6)0.110 (5)0.000 (5)0.019 (5)0.028 (4)
C170.070 (3)0.080 (4)0.129 (4)0.016 (3)0.001 (3)0.042 (3)
C180.110 (5)0.108 (6)0.094 (5)0.005 (5)0.016 (4)0.010 (4)
C190.182 (7)0.083 (4)0.132 (4)0.019 (5)0.032 (6)0.015 (3)
C200.118 (5)0.143 (6)0.110 (5)0.000 (5)0.019 (5)0.028 (4)
O10.0489 (12)0.0439 (11)0.0652 (13)0.0038 (10)0.0010 (12)0.0011 (9)
O20.0609 (14)0.0442 (11)0.0622 (13)0.0133 (11)0.0037 (12)0.0031 (10)
O30.0656 (14)0.0444 (11)0.0647 (13)0.0177 (11)0.0037 (12)0.0026 (10)
O40.0560 (14)0.0358 (10)0.0816 (15)0.0055 (10)0.0117 (13)0.0015 (9)
O50.0781 (18)0.0500 (13)0.0908 (18)0.0117 (14)0.0006 (16)0.0177 (13)
O60.081 (2)0.176 (4)0.165 (4)0.030 (3)0.024 (3)0.093 (3)
O70.0577 (14)0.0522 (11)0.0550 (12)0.0089 (11)0.0008 (11)0.0108 (10)
C10.0553 (19)0.0365 (14)0.0679 (19)0.0016 (14)0.0005 (17)0.0073 (14)
C20.0470 (17)0.0377 (14)0.0646 (19)0.0025 (13)0.0005 (16)0.0033 (13)
C30.0434 (16)0.0422 (15)0.0602 (17)0.0043 (14)0.0051 (15)0.0015 (14)
C40.0468 (17)0.0376 (14)0.0587 (17)0.0025 (13)0.0083 (15)0.0033 (13)
C50.0463 (17)0.0440 (15)0.0544 (17)0.0037 (14)0.0076 (15)0.0034 (13)
C60.062 (2)0.0456 (15)0.0610 (19)0.0105 (17)0.0088 (17)0.0035 (15)
C70.088 (3)0.078 (3)0.107 (3)0.013 (3)0.041 (3)0.020 (2)
C80.091 (3)0.077 (3)0.073 (2)0.013 (2)0.011 (2)0.014 (2)
C90.0583 (19)0.0440 (15)0.0513 (17)0.0038 (16)0.0014 (16)0.0013 (13)
C100.063 (2)0.0524 (17)0.0577 (18)0.0035 (17)0.0042 (18)0.0004 (15)
C110.071 (3)0.072 (2)0.067 (2)0.010 (2)0.009 (2)0.0072 (19)
C120.104 (4)0.085 (3)0.068 (2)0.026 (3)0.010 (3)0.009 (2)
C130.105 (4)0.084 (3)0.088 (3)0.007 (3)0.002 (3)0.038 (2)
C140.081 (3)0.071 (2)0.082 (3)0.008 (2)0.001 (2)0.024 (2)
C150.075 (2)0.0415 (16)0.075 (2)0.0092 (17)0.008 (2)0.0094 (16)
C160.059 (2)0.070 (2)0.108 (3)0.000 (2)0.001 (2)0.026 (2)
Geometric parameters (Å, º) top
C17'—C161.493 (10)O5—C151.440 (4)
C17'—C18'1.511 (10)O6—C161.174 (5)
C17'—C20'1.512 (10)O7—C91.386 (4)
C17'—C19'1.522 (10)O7—C51.387 (4)
C18'—H18A0.9600C1—C151.501 (5)
C18'—H18B0.9600C1—C21.505 (4)
C18'—H18C0.9600C1—H1A0.9800
C19'—H19A0.9600C2—C31.525 (4)
C19'—H19B0.9600C2—H2A0.9800
C19'—H19C0.9600C3—C41.508 (5)
C20'—H20A0.9600C3—H3A0.9800
C20'—H20B0.9600C4—C51.513 (4)
C20'—H20C0.9600C4—H4B0.9800
C17—C161.520 (8)C5—H5A0.9800
C17—C201.528 (9)C6—C81.502 (6)
C17—C181.543 (8)C6—C71.517 (6)
C17—C191.547 (9)C7—H7A0.9600
C18—H18D0.9600C7—H7B0.9600
C18—H18E0.9600C7—H7C0.9600
C18—H18F0.9600C8—H8A0.9600
C19—H19D0.9600C8—H8B0.9600
C19—H19E0.9600C8—H8C0.9600
C19—H19F0.9600C9—C141.371 (5)
C20—H20D0.9600C9—C101.382 (5)
C20—H20E0.9600C10—C111.382 (5)
C20—H20F0.9600C10—H10A0.9300
O1—C51.415 (4)C11—C121.371 (6)
O1—C11.426 (4)C11—H11A0.9300
O2—C61.415 (4)C12—C131.352 (7)
O2—C21.431 (4)C12—H12A0.9300
O3—C31.426 (4)C13—C141.386 (6)
O3—C61.442 (4)C13—H13A0.9300
O4—C41.419 (4)C14—H14A0.9300
O4—H4A0.8200C15—H15A0.9700
O5—C161.320 (5)C15—H15B0.9700
C16—C17'—C18'114.3 (12)O3—C3—C4111.3 (3)
C16—C17'—C20'112.2 (11)O3—C3—C2102.1 (2)
C18'—C17'—C20'129.3 (14)C4—C3—C2114.2 (3)
C16—C17'—C19'108.2 (11)O3—C3—H3A109.7
C18'—C17'—C19'74.7 (12)C4—C3—H3A109.7
C20'—C17'—C19'108.5 (18)C2—C3—H3A109.7
C17'—C18'—H18A109.5O4—C4—C3107.0 (3)
C17'—C18'—H18B109.5O4—C4—C5111.8 (3)
H18A—C18'—H18B109.5C3—C4—C5109.2 (2)
C17'—C18'—H18C109.5O4—C4—H4B109.6
H18A—C18'—H18C109.5C3—C4—H4B109.6
H18B—C18'—H18C109.5C5—C4—H4B109.6
C17'—C19'—H19A109.5O7—C5—O1107.6 (3)
C17'—C19'—H19B109.5O7—C5—C4108.5 (2)
H19A—C19'—H19B109.5O1—C5—C4109.6 (2)
C17'—C19'—H19C109.5O7—C5—H5A110.4
H19A—C19'—H19C109.5O1—C5—H5A110.4
H19B—C19'—H19C109.5C4—C5—H5A110.4
C17'—C20'—H20A109.5O2—C6—O3105.4 (2)
C17'—C20'—H20B109.5O2—C6—C8108.7 (3)
H20A—C20'—H20B109.5O3—C6—C8109.9 (3)
C17'—C20'—H20C109.5O2—C6—C7111.5 (3)
H20A—C20'—H20C109.5O3—C6—C7107.7 (3)
H20B—C20'—H20C109.5C8—C6—C7113.4 (4)
C16—C17—C20106.1 (7)C6—C7—H7A109.5
C16—C17—C18115.3 (7)C6—C7—H7B109.5
C20—C17—C1891.3 (8)H7A—C7—H7B109.5
C16—C17—C19107.1 (7)C6—C7—H7C109.5
C20—C17—C19103.7 (9)H7A—C7—H7C109.5
C18—C17—C19128.8 (8)H7B—C7—H7C109.5
C17—C18—H18D109.5C6—C8—H8A109.5
C17—C18—H18E109.5C6—C8—H8B109.5
H18D—C18—H18E109.5H8A—C8—H8B109.5
C17—C18—H18F109.5C6—C8—H8C109.5
H18D—C18—H18F109.5H8A—C8—H8C109.5
H18E—C18—H18F109.5H8B—C8—H8C109.5
C17—C19—H19D109.5C14—C9—C10120.0 (3)
C17—C19—H19E109.5C14—C9—O7124.9 (4)
H19D—C19—H19E109.5C10—C9—O7115.1 (3)
C17—C19—H19F109.5C11—C10—C9120.1 (3)
H19D—C19—H19F109.5C11—C10—H10A119.9
H19E—C19—H19F109.5C9—C10—H10A119.9
C17—C20—H20D109.5C12—C11—C10119.9 (4)
C17—C20—H20E109.5C12—C11—H11A120.1
H20D—C20—H20E109.5C10—C11—H11A120.1
C17—C20—H20F109.5C13—C12—C11119.4 (4)
H20D—C20—H20F109.5C13—C12—H12A120.3
H20E—C20—H20F109.5C11—C12—H12A120.3
C5—O1—C1111.2 (2)C12—C13—C14122.1 (4)
C6—O2—C2106.6 (2)C12—C13—H13A119.0
C3—O3—C6109.3 (2)C14—C13—H13A119.0
C4—O4—H4A109.5C9—C14—C13118.5 (4)
C16—O5—C15120.0 (3)C9—C14—H14A120.7
C9—O7—C5119.3 (3)C13—C14—H14A120.7
O1—C1—C15107.4 (3)O5—C15—C1108.7 (3)
O1—C1—C2112.6 (2)O5—C15—H15A110.0
C15—C1—C2112.3 (3)C1—C15—H15A110.0
O1—C1—H1A108.1O5—C15—H15B110.0
C15—C1—H1A108.1C1—C15—H15B110.0
C2—C1—H1A108.1H15A—C15—H15B108.3
O2—C2—C1111.9 (3)O6—C16—O5121.6 (4)
O2—C2—C3101.5 (2)O6—C16—C17'125.5 (7)
C1—C2—C3114.5 (3)O5—C16—C17'112.9 (7)
O2—C2—H2A109.5O6—C16—C17125.2 (5)
C1—C2—H2A109.5O5—C16—C17112.8 (5)
C3—C2—H2A109.5
C5—O1—C1—C15178.0 (2)C5—O7—C9—C10178.2 (3)
C5—O1—C1—C257.9 (3)C14—C9—C10—C110.8 (5)
C6—O2—C2—C1160.9 (3)O7—C9—C10—C11178.8 (3)
C6—O2—C2—C338.3 (3)C9—C10—C11—C121.1 (5)
O1—C1—C2—O273.9 (3)C10—C11—C12—C132.1 (6)
C15—C1—C2—O247.5 (4)C11—C12—C13—C141.2 (8)
O1—C1—C2—C340.9 (4)C10—C9—C14—C131.7 (6)
C15—C1—C2—C3162.4 (3)O7—C9—C14—C13177.9 (4)
C6—O3—C3—C4101.7 (3)C12—C13—C14—C90.7 (7)
C6—O3—C3—C220.4 (3)C16—O5—C15—C1120.3 (4)
O2—C2—C3—O335.3 (3)O1—C1—C15—O572.8 (3)
C1—C2—C3—O3156.0 (3)C2—C1—C15—O5162.9 (3)
O2—C2—C3—C484.9 (3)C15—O5—C16—O61.7 (8)
C1—C2—C3—C435.8 (4)C15—O5—C16—C17'175.7 (9)
O3—C3—C4—O479.5 (3)C15—O5—C16—C17174.8 (5)
C2—C3—C4—O4165.6 (2)C18'—C17'—C16—O6173.1 (11)
O3—C3—C4—C5159.3 (2)C20'—C17'—C16—O614 (2)
C2—C3—C4—C544.4 (4)C19'—C17'—C16—O6105.9 (13)
C9—O7—C5—O178.5 (3)C18'—C17'—C16—O59.6 (17)
C9—O7—C5—C4163.0 (2)C20'—C17'—C16—O5168.9 (13)
C1—O1—C5—O7173.4 (2)C19'—C17'—C16—O571.4 (16)
C1—O1—C5—C468.8 (3)C18'—C17'—C16—C1782 (6)
O4—C4—C5—O763.9 (3)C20'—C17'—C16—C1777 (6)
C3—C4—C5—O7177.9 (2)C19'—C17'—C16—C17163 (7)
O4—C4—C5—O1178.9 (2)C20—C17—C16—O653.0 (11)
C3—C4—C5—O160.7 (3)C18—C17—C16—O6152.3 (8)
C2—O2—C6—O326.3 (3)C19—C17—C16—O657.2 (12)
C2—O2—C6—C8144.0 (3)C20—C17—C16—O5119.8 (7)
C2—O2—C6—C790.4 (4)C18—C17—C16—O520.5 (10)
C3—O3—C6—O22.3 (4)C19—C17—C16—O5130.0 (8)
C3—O3—C6—C8119.3 (3)C20—C17—C16—C17'148 (7)
C3—O3—C6—C7116.8 (3)C18—C17—C16—C17'112 (6)
C5—O7—C9—C142.2 (5)C19—C17—C16—C17'38 (6)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
O4—H4A···O3i0.821.942.754 (3)173
C3—H3A···O7ii0.982.593.570 (4)175
C10—H10A···O4iii0.932.613.437 (4)148
Symmetry codes: (i) x+1/2, y+3/2, z; (ii) x1, y, z; (iii) x+1, y, z.
 

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