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The title compound, C22H33NO, a homoandrost-4-ene, is composed of four six-membered rings. Ring A adopts a 1α-sofa conformation, while the other rings adopt chair conformations. The crystal structure is stabilized by weak intermolecular C—H...O interactions and van der Waals forces.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S160053680201992X/ci6175sup1.cif
Contains datablocks I, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S160053680201992X/ci6175Isup2.hkl
Contains datablock I

CCDC reference: 202326

Key indicators

  • Single-crystal X-ray study
  • T = 293 K
  • Mean [sigma](C-C) = 0.005 Å
  • R factor = 0.046
  • wR factor = 0.119
  • Data-to-parameter ratio = 8.8

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry

General Notes

REFLT_03 From the CIF: _diffrn_reflns_theta_max 24.97 From the CIF: _reflns_number_total 1910 Count of symmetry unique reflns 1942 Completeness (_total/calc) 98.35% 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 X-ray investigation of the title compound, (I), was undertaken as part of a study on the structure and conformation of new synthetic steroid derivatives (Hema et al., 2002; Vasuki et al., 2001; Vasuki, Parthasarathi, Ramamurthi, Dubey & Jindal, 2002a,b,c; Vasuki, Parthasarathi, Ramamurthi, Jindal & Dubey, 2002; Vasuki, Thamotharan et al., 2002a,b). Compound (I), consisting of four six-membered fused rings, is a steroid with the normal 8β, 9α, 10β, 13β and 14α configuration. We are particularly interested to study the conformational flexibility of the steroid due to the substitution of the allyl moiety at position 17a.

In (I), ring A adopts a sofa conformation, with atom C1 in the α-position, as is evident from the deviation of C1 by 0.571 (4) Å from the mean C2/C3/C4/C5/C10 plane. Rings B and C adopt slightly distorted chair conformations, with Cremer & Pople (1975) puckering parameters Q = 0.538 (5) Å, θ = 10.4 (5)° and ϕ =188.1 (7)° for ring B, and Q = 0.561 (5) Å, θ = 9.1 (5)° and ϕ = 241.7 (8)° for ring C. Ring D adopts a normal chair conformation, with Q = 0.564 (5) Å, θ = 1.8 (5)° and ϕ = 98.4 (6)°. The allyl group at N17A shows a β-orientation. The C13—N17A—C20—C21 torsion angle is −163.9 (3)°; thus, the allyl moiety is antiperiplanar with respect to the C13—N17A bond. The B/C and C/D ring junctions are all trans. The widening of the exocyclic angle C13—N17A—C20 [113.3 (2)°] may be due to the steric interactions between atoms H12A and H20B (H12A···H20B = 1.99 Å). The C2—C3 (Csp3—Csp2) bond distance of 1.490 (6) Å is comparable with the reported value of 1.489 (5) Å in a related structure (Vasuki, Parthasarathi, Ramamurthi, Jindal & Dubey, 2002), which also shows a 1α-sofa conformation for the ring A. The C4—C5 (Csp2—Csp2) distance of 1.340 (5) Å confirms the localization of a double bond at this position. The mean Csp3—Csp3 bond length in (I) is calculated as 1.528 (2) Å. However, the C10—C9 (Csp3—Csp3) distance of 1.559 (4) Å has the largest deviation from the mean value. A similar larger value for this bond has been observed in some related structures, e.g. 1.567 (2) (Duax & Norton, 1975), 1.559 (3) (Paixao et al., 1998), 1.564 (3) (Vasuki, Parthasarathi, Ramamurthi, Dubey & Jindal, 2002a), and 1.560 (3) and 1.556 (3) Å in two independent molecules (Vasuki, Thamotharan et al., 2002b). The C3···C16 distance of 8.98 Å, which is a measure of the length of the steroid nucleus, indicates that the molecule is in a completely extended form (Isabella, 1970). The pseudo-torsion angle C19—C10··· C13—C18 in (I) is 0.4 (3)°. A short intermolecular C—H···O contact is observed between atoms C6 and O3i, with an H6B···O3i distance of 2.59 Å [symmetry code: (i) −x, 1/2 + y, 1/2 − z]. The structure is stabilized by van der Walls interactions.

Experimental top

The title compound was prepared by refluxing 17a-aza-D-homoandrost-4-en-3-one (1 g, 3.48 mmol), allyl bromide (1 ml) and dry methylketone (50 ml) for 15 min, and then adding anhydrous potassium carbonate (1 g). The reaction mixture was refluxed for 4 h with continuous stirring. The slurry obtained was filtered and the solvent was removed under reduced pressure. The residue obtained was crystallized from n-hexane to afford crystals of (I) (0.85 g, 74.63%; m.p.: 403–408 K).

Refinement top

All H atoms were placed geometrically and refined using a riding model, with C—H = 0.93–0.98 Å and Uiso(H) = 1.5Ueq(C) for methyl H atoms and 1.2Ueq(C) for all other H atoms. The absolute configuration was assigned to correspond with that of a known chiral centre in a starting molecule, namely 17a-aza-D-homoandrost-4-en-3-one.

Computing details top

Data collection: CAD-4 EXPRESS (Enraf-Nonius, 1994); cell refinement: CAD-4 EXPRESS; data reduction: MolEN (Fair, 1990); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ZORTEP97 (Zsolnai, 1997); software used to prepare material for publication: SHELXL97.

Figures top
[Figure 1] Fig. 1. The molecular structure of (I), showing 50% probability displacement ellipsoids and the atom-numbering scheme.
17a-Allyl-17a-aza-D-homoandrost-4-en-3-one top
Crystal data top
C22H33NOF(000) = 720
Mr = 327.49Dx = 1.136 Mg m3
Orthorhombic, P212121Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ac 2abCell parameters from 25 reflections
a = 7.358 (2) Åθ = 10–15°
b = 12.635 (2) ŵ = 0.07 mm1
c = 20.596 (10) ÅT = 293 K
V = 1914.8 (12) Å3Plate, green
Z = 40.20 × 0.17 × 0.17 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
Rint = 0.027
Radiation source: fine-focus sealed tubeθmax = 25.0°, θmin = 2.6°
Graphite monochromatorh = 08
ω–2θ scansk = 415
1992 measured reflectionsl = 724
1910 independent reflections2 standard reflections every 120 min
1228 reflections with I > 2σ(I) intensity decay: none
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)] = 0.046Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.120H-atom parameters constrained
S = 1.03 w = 1/[σ2(Fo2) + (0.0623P)2 + 0.1373P]
where P = (Fo2 + 2Fc2)/3
1910 reflections(Δ/σ)max < 0.001
217 parametersΔρmax = 0.12 e Å3
0 restraintsΔρmin = 0.15 e Å3
Crystal data top
C22H33NOV = 1914.8 (12) Å3
Mr = 327.49Z = 4
Orthorhombic, P212121Mo Kα radiation
a = 7.358 (2) ŵ = 0.07 mm1
b = 12.635 (2) ÅT = 293 K
c = 20.596 (10) Å0.20 × 0.17 × 0.17 mm
Data collection top
Enraf-Nonius CAD-4
diffractometer
Rint = 0.027
1992 measured reflections2 standard reflections every 120 min
1910 independent reflections intensity decay: none
1228 reflections with I > 2σ(I)
Refinement top
R[F2 > 2σ(F2)] = 0.0460 restraints
wR(F2) = 0.120H-atom parameters constrained
S = 1.03Δρmax = 0.12 e Å3
1910 reflectionsΔρmin = 0.15 e Å3
217 parameters
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*/Ueq
C10.5975 (6)0.4834 (3)0.1364 (2)0.0809 (13)
H1A0.47840.51620.13560.097*
H1B0.63580.47300.09180.097*
C20.5821 (7)0.3755 (3)0.1694 (3)0.0981 (15)
H2A0.52520.38420.21160.118*
H2B0.50510.32980.14350.118*
C30.7632 (7)0.3245 (3)0.17794 (19)0.0846 (13)
O30.7790 (6)0.2289 (2)0.18108 (16)0.1244 (14)
C40.9188 (6)0.3950 (3)0.18548 (16)0.0707 (11)
H41.03290.36490.19140.085*
C50.9067 (5)0.5009 (3)0.18438 (14)0.0573 (9)
C61.0675 (5)0.5680 (3)0.20174 (17)0.0695 (11)
H6A1.17560.52410.20150.083*
H6B1.05150.59460.24560.083*
C71.0974 (5)0.6615 (3)0.15624 (18)0.0607 (9)
H7A1.13650.63560.11420.073*
H7B1.19300.70630.17350.073*
C80.9236 (4)0.7269 (2)0.14806 (14)0.0458 (8)
H80.88790.75370.19080.055*
C90.7721 (4)0.6536 (2)0.12345 (15)0.0466 (8)
H90.81830.62220.08320.056*
C100.7313 (5)0.5589 (2)0.16968 (15)0.0544 (9)
C110.6011 (4)0.7148 (3)0.10433 (17)0.0586 (9)
H11A0.51870.66740.08190.070*
H11B0.54050.73920.14340.070*
C120.6404 (4)0.8091 (2)0.06113 (16)0.0525 (8)
H12A0.52760.84620.05250.063*
H12B0.68780.78390.02000.063*
C130.7764 (4)0.8864 (2)0.09090 (13)0.0430 (7)
C140.9527 (4)0.8221 (2)0.10283 (14)0.0425 (7)
H140.98670.79240.06060.051*
C151.1112 (4)0.8932 (3)0.12316 (17)0.0586 (9)
H15A1.08500.92520.16490.070*
H15B1.22060.85100.12750.070*
C161.1409 (5)0.9786 (3)0.07313 (18)0.0631 (10)
H16A1.23491.02650.08820.076*
H16B1.18210.94670.03290.076*
C170.9700 (5)1.0397 (3)0.06076 (18)0.0609 (9)
H17A0.93711.07830.09970.073*
H17B0.99181.09080.02650.073*
N17A0.8184 (3)0.97047 (19)0.04182 (12)0.0486 (7)
C180.6990 (5)0.9333 (3)0.15371 (15)0.0625 (9)
H18A0.78610.98090.17240.094*
H18B0.67350.87730.18380.094*
H18C0.58900.97110.14420.094*
C190.6499 (6)0.5968 (3)0.23569 (16)0.0778 (12)
H19A0.53900.63470.22790.117*
H19B0.73530.64250.25710.117*
H19C0.62550.53660.26270.117*
C200.6608 (5)1.0388 (3)0.02664 (18)0.0696 (11)
H20A0.64081.08720.06250.084*
H20B0.55320.99500.02230.084*
C210.6859 (6)1.1007 (3)0.03375 (18)0.0779 (11)
H210.70891.06270.07150.093*
C220.6790 (8)1.2030 (3)0.0389 (3)0.124 (2)
H22A0.65641.24430.00240.148*
H22B0.69661.23500.07910.148*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.084 (3)0.060 (2)0.099 (3)0.019 (2)0.013 (2)0.018 (2)
C20.111 (4)0.062 (3)0.121 (4)0.020 (3)0.000 (3)0.016 (3)
C30.128 (4)0.054 (2)0.071 (3)0.001 (3)0.009 (3)0.0096 (19)
O30.189 (4)0.0567 (16)0.128 (3)0.004 (2)0.002 (3)0.0110 (17)
C40.087 (3)0.066 (2)0.059 (2)0.014 (2)0.012 (2)0.0157 (19)
C50.066 (2)0.062 (2)0.0442 (19)0.004 (2)0.0043 (18)0.0170 (16)
C60.064 (2)0.074 (2)0.071 (2)0.008 (2)0.009 (2)0.0214 (19)
C70.0471 (19)0.067 (2)0.068 (2)0.0012 (19)0.0033 (18)0.0148 (19)
C80.0377 (17)0.0566 (18)0.0430 (17)0.0025 (16)0.0006 (14)0.0029 (15)
C90.0436 (19)0.0506 (17)0.0455 (16)0.0000 (17)0.0010 (15)0.0017 (14)
C100.056 (2)0.0554 (18)0.0519 (19)0.0034 (19)0.0068 (17)0.0035 (16)
C110.0433 (19)0.0593 (19)0.073 (2)0.0074 (17)0.0085 (18)0.0037 (18)
C120.0430 (18)0.0524 (19)0.062 (2)0.0019 (16)0.0111 (16)0.0036 (17)
C130.0372 (17)0.0481 (16)0.0435 (16)0.0011 (16)0.0022 (14)0.0004 (15)
C140.0368 (17)0.0523 (18)0.0384 (17)0.0015 (15)0.0013 (13)0.0022 (14)
C150.0419 (19)0.066 (2)0.068 (2)0.0050 (18)0.0075 (17)0.0090 (19)
C160.047 (2)0.061 (2)0.081 (2)0.0127 (19)0.0003 (17)0.0054 (19)
C170.063 (2)0.0502 (18)0.070 (2)0.0067 (19)0.0008 (19)0.0056 (19)
N17A0.0450 (15)0.0427 (13)0.0582 (15)0.0050 (14)0.0005 (13)0.0057 (13)
C180.060 (2)0.069 (2)0.0588 (19)0.007 (2)0.0125 (18)0.0108 (17)
C190.085 (3)0.077 (2)0.071 (2)0.003 (2)0.033 (2)0.015 (2)
C200.061 (2)0.063 (2)0.085 (3)0.009 (2)0.004 (2)0.006 (2)
C210.088 (3)0.067 (2)0.078 (2)0.023 (2)0.013 (2)0.004 (2)
C220.168 (5)0.071 (3)0.132 (4)0.035 (3)0.005 (4)0.031 (3)
Geometric parameters (Å, º) top
C1—C21.528 (5)C12—H12A0.97
C1—C101.532 (5)C12—H12B0.97
C1—H1A0.97C13—N17A1.499 (4)
C1—H1B0.97C13—C181.532 (4)
C2—C31.490 (6)C13—C141.550 (4)
C2—H2A0.97C14—C151.530 (4)
C2—H2B0.97C14—H140.98
C3—O31.215 (4)C15—C161.508 (4)
C3—C41.460 (6)C15—H15A0.97
C4—C51.340 (5)C15—H15B0.97
C4—H40.93C16—C171.497 (5)
C5—C61.500 (5)C16—H16A0.97
C5—C101.515 (5)C16—H16B0.97
C6—C71.523 (4)C17—N17A1.471 (4)
C6—H6A0.97C17—H17A0.97
C6—H6B0.97C17—H17B0.97
C7—C81.532 (4)N17A—C201.479 (4)
C7—H7A0.97C18—H18A0.96
C7—H7B0.97C18—H18B0.96
C8—C91.535 (4)C18—H18C0.96
C8—C141.537 (4)C19—H19A0.96
C8—H80.98C19—H19B0.96
C9—C111.529 (4)C19—H19C0.96
C9—C101.559 (4)C20—C211.481 (5)
C9—H90.98C20—H20A0.97
C10—C191.561 (5)C20—H20B0.97
C11—C121.515 (4)C21—C221.298 (5)
C11—H11A0.97C21—H210.93
C11—H11B0.97C22—H22A0.93
C12—C131.527 (4)C22—H22B0.93
C2—C1—C10113.8 (4)C11—C12—H12B109.0
C2—C1—H1A108.8C13—C12—H12B109.0
C10—C1—H1A108.8H12A—C12—H12B107.8
C2—C1—H1B108.8N17A—C13—C12108.5 (2)
C10—C1—H1B108.8N17A—C13—C18111.8 (2)
H1A—C1—H1B107.7C12—C13—C18110.1 (3)
C3—C2—C1111.8 (4)N17A—C13—C14107.8 (2)
C3—C2—H2A109.2C12—C13—C14106.1 (2)
C1—C2—H2A109.2C18—C13—C14112.3 (2)
C3—C2—H2B109.2C15—C14—C8113.6 (2)
C1—C2—H2B109.2C15—C14—C13112.0 (2)
H2A—C2—H2B107.9C8—C14—C13112.9 (2)
O3—C3—C4121.8 (5)C15—C14—H14105.9
O3—C3—C2121.5 (5)C8—C14—H14105.9
C4—C3—C2116.7 (3)C13—C14—H14105.9
C5—C4—C3123.8 (4)C16—C15—C14110.1 (3)
C5—C4—H4118.1C16—C15—H15A109.6
C3—C4—H4118.1C14—C15—H15A109.6
C4—C5—C6120.6 (4)C16—C15—H15B109.6
C4—C5—C10122.9 (4)C14—C15—H15B109.6
C6—C5—C10116.5 (3)H15A—C15—H15B108.2
C5—C6—C7114.0 (3)C17—C16—C15111.3 (3)
C5—C6—H6A108.8C17—C16—H16A109.4
C7—C6—H6A108.8C15—C16—H16A109.4
C5—C6—H6B108.8C17—C16—H16B109.4
C7—C6—H6B108.8C15—C16—H16B109.4
H6A—C6—H6B107.7H16A—C16—H16B108.0
C6—C7—C8111.4 (3)N17A—C17—C16112.1 (3)
C6—C7—H7A109.3N17A—C17—H17A109.2
C8—C7—H7A109.3C16—C17—H17A109.2
C6—C7—H7B109.3N17A—C17—H17B109.2
C8—C7—H7B109.3C16—C17—H17B109.2
H7A—C7—H7B108.0H17A—C17—H17B107.9
C7—C8—C9108.5 (2)C17—N17A—C20107.7 (2)
C7—C8—C14111.9 (2)C17—N17A—C13113.5 (2)
C9—C8—C14111.9 (2)C20—N17A—C13113.3 (2)
C7—C8—H8108.1C13—C18—H18A109.5
C9—C8—H8108.1C13—C18—H18B109.5
C14—C8—H8108.1H18A—C18—H18B109.5
C11—C9—C8112.2 (2)C13—C18—H18C109.5
C11—C9—C10112.8 (3)H18A—C18—H18C109.5
C8—C9—C10113.7 (3)H18B—C18—H18C109.5
C11—C9—H9105.8C10—C19—H19A109.5
C8—C9—H9105.8C10—C19—H19B109.5
C10—C9—H9105.8H19A—C19—H19B109.5
C5—C10—C1109.6 (3)C10—C19—H19C109.5
C5—C10—C9109.2 (3)H19A—C19—H19C109.5
C1—C10—C9109.2 (3)H19B—C19—H19C109.5
C5—C10—C19107.5 (3)N17A—C20—C21112.8 (3)
C1—C10—C19109.5 (3)N17A—C20—H20A109.0
C9—C10—C19111.7 (2)C21—C20—H20A109.0
C12—C11—C9113.0 (3)N17A—C20—H20B109.0
C12—C11—H11A109.0C21—C20—H20B109.0
C9—C11—H11A109.0H20A—C20—H20B107.8
C12—C11—H11B109.0C22—C21—C20126.2 (4)
C9—C11—H11B109.0C22—C21—H21116.9
H11A—C11—H11B107.8C20—C21—H21116.9
C11—C12—C13113.1 (3)C21—C22—H22A120.0
C11—C12—H12A109.0C21—C22—H22B120.0
C13—C12—H12A109.0H22A—C22—H22B120.0
C10—C1—C2—C353.3 (5)C9—C11—C12—C1356.0 (3)
C1—C2—C3—O3153.6 (4)C11—C12—C13—N17A174.7 (2)
C1—C2—C3—C429.3 (6)C11—C12—C13—C1862.6 (3)
O3—C3—C4—C5177.8 (4)C11—C12—C13—C1459.1 (3)
C2—C3—C4—C50.8 (6)C7—C8—C14—C1554.1 (3)
C3—C4—C5—C6171.3 (3)C9—C8—C14—C15176.1 (3)
C3—C4—C5—C105.1 (6)C7—C8—C14—C13177.1 (3)
C4—C5—C6—C7136.2 (3)C9—C8—C14—C1355.0 (3)
C10—C5—C6—C747.2 (4)N17A—C13—C14—C1555.3 (3)
C5—C6—C7—C851.6 (4)C12—C13—C14—C15171.4 (2)
C6—C7—C8—C956.7 (3)C18—C13—C14—C1568.3 (3)
C6—C7—C8—C14179.4 (3)N17A—C13—C14—C8175.0 (2)
C7—C8—C9—C11171.6 (3)C12—C13—C14—C858.9 (3)
C14—C8—C9—C1147.7 (3)C18—C13—C14—C861.4 (3)
C7—C8—C9—C1059.0 (3)C8—C14—C15—C16174.9 (3)
C14—C8—C9—C10177.1 (2)C13—C14—C15—C1655.8 (3)
C4—C5—C10—C117.9 (5)C14—C15—C16—C1754.4 (4)
C6—C5—C10—C1165.5 (3)C15—C16—C17—N17A55.3 (4)
C4—C5—C10—C9137.5 (3)C16—C17—N17A—C20176.3 (3)
C6—C5—C10—C945.9 (4)C16—C17—N17A—C1357.4 (3)
C4—C5—C10—C19101.1 (4)C12—C13—N17A—C17170.5 (2)
C6—C5—C10—C1975.5 (3)C18—C13—N17A—C1767.9 (3)
C2—C1—C10—C546.5 (5)C14—C13—N17A—C1756.0 (3)
C2—C1—C10—C9166.1 (3)C12—C13—N17A—C2066.3 (3)
C2—C1—C10—C1971.2 (4)C18—C13—N17A—C2055.3 (3)
C11—C9—C10—C5178.2 (3)C14—C13—N17A—C20179.2 (2)
C8—C9—C10—C552.6 (3)C17—N17A—C20—C2169.7 (4)
C11—C9—C10—C158.4 (3)C13—N17A—C20—C21163.9 (3)
C8—C9—C10—C1172.5 (3)N17A—C20—C21—C22122.6 (5)
C11—C9—C10—C1962.9 (4)H14—C14—C13—C18176.8
C8—C9—C10—C1966.2 (4)H8—C8—C9—H9173.8
C8—C9—C11—C1248.3 (4)H9—C9—C10—C19178.1
C10—C9—C11—C12178.2 (3)C19—C10—C13—C180.4 (3)

Experimental details

Crystal data
Chemical formulaC22H33NO
Mr327.49
Crystal system, space groupOrthorhombic, P212121
Temperature (K)293
a, b, c (Å)7.358 (2), 12.635 (2), 20.596 (10)
V3)1914.8 (12)
Z4
Radiation typeMo Kα
µ (mm1)0.07
Crystal size (mm)0.20 × 0.17 × 0.17
Data collection
DiffractometerEnraf-Nonius CAD-4
diffractometer
Absorption correction
No. of measured, independent and
observed [I > 2σ(I)] reflections
1992, 1910, 1228
Rint0.027
(sin θ/λ)max1)0.594
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.046, 0.120, 1.03
No. of reflections1910
No. of parameters217
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.12, 0.15

Computer programs: CAD-4 EXPRESS (Enraf-Nonius, 1994), CAD-4 EXPRESS, MolEN (Fair, 1990), SHELXS97 (Sheldrick, 1997), SHELXL97 (Sheldrick, 1997), ZORTEP97 (Zsolnai, 1997), SHELXL97.

 

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