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The title compound, C36H50O6S, forms an extended sheet of four fused rings which exhibit different conformations, as already observed in previously reported triterpene structures. There are weak intra- and inter­molecular C—H...O inter­actions. A weak C—H...π inter­action also occurs, involving the tosyl group.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536806015340/dn3006sup1.cif
Contains datablocks II, global

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536806015340/dn3006IIsup2.hkl
Contains datablock II

CCDC reference: 610758

Key indicators

  • Single-crystal X-ray study
  • T = 100 K
  • Mean [sigma](C-C) = 0.004 Å
  • Disorder in main residue
  • R factor = 0.059
  • wR factor = 0.157
  • Data-to-parameter ratio = 20.5

checkCIF/PLATON results

No syntax errors found



Alert level C PLAT094_ALERT_2_C Ratio of Maximum / Minimum Residual Density .... 2.60 PLAT220_ALERT_2_C Large Non-Solvent C Ueq(max)/Ueq(min) ... 3.46 Ratio PLAT222_ALERT_3_C Large Non-Solvent H Ueq(max)/Ueq(min) ... 3.35 Ratio PLAT241_ALERT_2_C Check High Ueq as Compared to Neighbors for C23 PLAT301_ALERT_3_C Main Residue Disorder ......................... 4.00 Perc. PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O5 PLAT313_ALERT_2_C Oxygen with three covalent bonds (rare) ........ O5' PLAT340_ALERT_3_C Low Bond Precision on C-C bonds (x 1000) Ang ... 5 PLAT366_ALERT_2_C Short? C(sp?)-C(sp?) Bond C8 - C9 ... 1.37 Ang. PLAT480_ALERT_4_C Long H...A H-Bond Reported H11 .. CG .. 3.05 Ang. PLAT850_ALERT_2_C Check Flack Parameter Exact Value 0.00 and su .. 0.09
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 29.59 From the CIF: _reflns_number_total 8502 Count of symmetry unique reflns 4817 Completeness (_total/calc) 176.50% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 3685 Fraction of Friedel pairs measured 0.765 Are heavy atom types Z>Si present yes
0 ALERT level A = In general: serious problem 0 ALERT level B = Potentially serious problem 11 ALERT level C = Check and explain 1 ALERT level G = General alerts; check 0 ALERT type 1 CIF construction/syntax error, inconsistent or missing data 7 ALERT type 2 Indicator that the structure model may be wrong or deficient 3 ALERT type 3 Indicator that the structure quality may be low 2 ALERT type 4 Improvement, methodology, query or suggestion

Computing details top

Data collection: SMART (Bruker, 1998); cell refinement: SAINT-Plus (Bruker, 1998); data reduction: SAINT; program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: ORTEP-3 for Windows (Farrugia, 1997) and CAMERON (Watkin et al., 1993); software used to prepare material for publication: WinGX (Farrugia, 1999).

(3S,4S,5S,10S,13R,14R,17R)-4α,14α-Dimethyl-3β-tosyl-5α-ergost-8- ene-7,11,24-trione top
Crystal data top
C36H50O6SF(000) = 1320
Mr = 610.82Dx = 1.244 Mg m3
Monoclinic, C2Mo Kα radiation, λ = 0.71073 Å
Hall symbol: C2yCell parameters from 4244 reflections
a = 22.8485 (11) Åθ = 4.5–58.2°
b = 10.7287 (9) ŵ = 0.14 mm1
c = 17.3888 (9) ÅT = 100 K
β = 130.093 (1)°Prism, yellow
V = 3260.9 (4) Å30.35 × 0.20 × 0.08 mm
Z = 4
Data collection top
Bruker SMART CCD area-detector
diffractometer
6899 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.048
Graphite monochromatorθmax = 29.6°, θmin = 1.5°
ω scansh = 3131
54767 measured reflectionsk = 1414
8502 independent reflectionsl = 2323
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.059H-atom parameters constrained
wR(F2) = 0.157 w = 1/[σ2(Fo2) + (0.0801P)2 + 3.519P]
where P = (Fo2 + 2Fc2)/3
S = 1.05(Δ/σ)max = 0.001
8502 reflectionsΔρmax = 0.98 e Å3
414 parametersΔρmin = 0.38 e Å3
1 restraintAbsolute structure: Flack (1983), with 3899 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.00 (9)
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)
C11.09034 (14)0.3051 (2)0.4402 (2)0.0275 (5)
H121.09760.26360.49660.033*
H111.12470.26440.43160.033*
C21.11207 (16)0.4433 (2)0.4658 (2)0.0331 (6)
H211.08140.48210.48130.040*
H221.16680.45030.52630.040*
C31.09818 (16)0.5123 (2)0.3795 (2)0.0334 (6)
H31.13470.48170.37020.040*
C41.01687 (15)0.5011 (2)0.2811 (2)0.0289 (5)
H40.98160.54080.28930.035*
C50.99710 (15)0.3607 (2)0.25847 (19)0.0249 (5)
H51.03490.32380.25380.030*
C60.91797 (15)0.3397 (2)0.15588 (19)0.0266 (5)
H610.87780.36820.15790.032*
H620.91330.38830.10380.032*
C70.90767 (14)0.2036 (2)0.13037 (18)0.0234 (5)
C80.93351 (15)0.1140 (2)0.21304 (19)0.0261 (5)
C90.98502 (16)0.1508 (2)0.31118 (19)0.0291 (5)
C101.00644 (14)0.2884 (2)0.34296 (19)0.0241 (5)
C111.0020 (4)0.0646 (7)0.3939 (5)0.0296 (15)0.50
C11'1.0249 (4)0.0430 (6)0.3871 (5)0.0242 (13)0.50
C120.98125 (15)0.0748 (2)0.36450 (18)0.0278 (5)
H1211.01850.11500.36110.033*
H1220.98200.11940.41500.033*
C130.90134 (15)0.0789 (2)0.26198 (18)0.0235 (5)
C140.90590 (15)0.0199 (2)0.18373 (18)0.0248 (5)
C150.82429 (17)0.0429 (2)0.0845 (2)0.0340 (6)
H1510.82290.04130.02640.041*
H1520.78820.02020.07420.041*
C160.80476 (16)0.1752 (3)0.09926 (19)0.0342 (6)
H1610.80670.23710.05870.041*
H1620.75270.17590.07750.041*
C170.86537 (15)0.2080 (2)0.21364 (18)0.0240 (5)
H170.90580.26030.22300.029*
C180.84598 (16)0.0047 (2)0.2670 (2)0.0318 (6)
H1810.84920.03620.32250.038*
H1820.79360.01460.20360.038*
H1830.86000.08370.27800.038*
C190.95131 (15)0.3345 (3)0.3600 (2)0.0304 (5)
H1910.96240.42190.38140.036*
H1920.95820.28360.41220.036*
H1930.89840.32700.29720.036*
C200.83125 (16)0.2841 (2)0.2513 (2)0.0304 (5)
H200.78660.23680.23450.036*
C210.8882 (2)0.3042 (3)0.3650 (2)0.0394 (7)
H2110.93450.34410.38400.047*
H2120.86500.35770.38470.047*
H2130.90160.22360.39920.047*
C220.80170 (16)0.4101 (2)0.1961 (2)0.0289 (5)
H2210.77010.39510.12300.035*
H2220.84600.46160.21790.035*
C230.7549 (3)0.4822 (3)0.2141 (4)0.0577 (11)
H2310.78450.48710.28760.069*
H2320.70790.43390.18530.069*
C240.73170 (17)0.6122 (3)0.1723 (2)0.0352 (6)
C250.6752 (2)0.6732 (3)0.1796 (3)0.0508 (8)
H250.68830.64820.24460.061*
C260.6791 (3)0.8156 (4)0.1766 (5)0.0811 (15)
H2610.64990.85330.19400.097*
H2620.73260.84260.22500.097*
H2630.65740.84200.10890.097*
C270.5972 (3)0.6265 (5)0.0950 (4)0.0744 (12)
H2710.59770.53520.09450.089*
H2720.56100.65560.10350.089*
H2730.58170.65800.03130.089*
C281.00820 (19)0.5677 (2)0.1965 (3)0.0385 (7)
H2811.03140.65070.21940.046*
H2820.95380.57590.13790.046*
H2831.03390.51930.17800.046*
C290.96208 (18)0.0875 (3)0.1769 (2)0.0350 (6)
H2910.96550.04180.13110.042*
H2920.94360.17230.15140.042*
H2931.01280.09130.24370.042*
C301.24672 (15)0.7312 (2)0.5598 (2)0.0308 (5)
C311.30046 (17)0.6374 (3)0.6170 (2)0.0362 (6)
H311.30040.56450.58590.043*
C321.35409 (18)0.6523 (4)0.7204 (3)0.0461 (8)
H321.39110.58890.76020.055*
C331.35475 (19)0.7579 (4)0.7666 (3)0.0507 (9)
C341.29955 (19)0.8511 (3)0.7067 (3)0.0467 (8)
H341.29960.92410.73760.056*
C351.24558 (16)0.8379 (3)0.6040 (2)0.0373 (6)
H351.20820.90080.56400.045*
C361.4129 (3)0.7741 (6)0.8780 (3)0.0803 (16)
H3611.42030.86320.89440.096*
H3621.46150.73690.90280.096*
H3631.39500.73290.90980.096*
O11.15356 (13)0.8391 (2)0.38586 (19)0.0576 (7)
O21.21489 (14)0.6424 (2)0.39817 (18)0.0463 (5)
O31.11147 (11)0.64769 (17)0.40491 (18)0.0414 (5)
O40.88232 (12)0.16676 (17)0.04779 (14)0.0333 (4)
O60.76105 (11)0.66684 (18)0.14436 (14)0.0334 (4)
O51.0350 (3)0.0962 (4)0.4800 (3)0.0400 (10)0.50
O5'1.0909 (2)0.0519 (4)0.4648 (3)0.0430 (10)0.50
S1.18175 (4)0.71754 (6)0.42804 (6)0.03704 (18)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0252 (12)0.0204 (12)0.0279 (13)0.0028 (10)0.0131 (11)0.0051 (9)
C20.0298 (13)0.0202 (12)0.0348 (14)0.0051 (10)0.0142 (12)0.0085 (10)
C30.0338 (13)0.0140 (11)0.0518 (17)0.0049 (10)0.0274 (13)0.0088 (11)
C40.0314 (13)0.0147 (11)0.0403 (14)0.0029 (10)0.0229 (12)0.0039 (10)
C50.0312 (12)0.0127 (10)0.0313 (13)0.0028 (9)0.0204 (11)0.0028 (9)
C60.0348 (13)0.0150 (10)0.0273 (12)0.0003 (10)0.0188 (11)0.0025 (9)
C70.0264 (11)0.0188 (11)0.0232 (11)0.0020 (9)0.0151 (10)0.0002 (9)
C80.0303 (13)0.0176 (11)0.0254 (12)0.0024 (9)0.0157 (11)0.0000 (9)
C90.0341 (13)0.0177 (11)0.0237 (12)0.0046 (10)0.0134 (11)0.0014 (9)
C100.0245 (12)0.0202 (11)0.0222 (12)0.0025 (9)0.0125 (10)0.0025 (9)
C110.034 (4)0.022 (3)0.029 (3)0.001 (3)0.019 (3)0.001 (2)
C11'0.029 (3)0.015 (3)0.016 (3)0.003 (2)0.008 (3)0.0016 (18)
C120.0337 (13)0.0182 (11)0.0212 (11)0.0005 (10)0.0131 (11)0.0022 (9)
C130.0321 (12)0.0131 (10)0.0231 (11)0.0005 (9)0.0168 (10)0.0010 (8)
C140.0320 (13)0.0124 (10)0.0249 (12)0.0025 (9)0.0160 (11)0.0002 (9)
C150.0390 (15)0.0185 (12)0.0247 (13)0.0073 (10)0.0116 (12)0.0013 (9)
C160.0376 (14)0.0222 (13)0.0251 (12)0.0070 (11)0.0121 (11)0.0002 (10)
C170.0297 (12)0.0150 (10)0.0233 (12)0.0024 (9)0.0152 (11)0.0005 (8)
C180.0403 (15)0.0168 (11)0.0409 (15)0.0028 (10)0.0273 (13)0.0036 (10)
C190.0271 (12)0.0338 (14)0.0274 (12)0.0004 (11)0.0163 (11)0.0019 (11)
C200.0432 (14)0.0146 (10)0.0384 (13)0.0022 (11)0.0286 (12)0.0024 (11)
C210.067 (2)0.0191 (13)0.0404 (15)0.0054 (12)0.0384 (15)0.0010 (11)
C220.0398 (14)0.0165 (11)0.0355 (13)0.0033 (10)0.0266 (12)0.0010 (10)
C230.086 (3)0.0233 (14)0.111 (3)0.0189 (16)0.085 (3)0.0211 (17)
C240.0413 (15)0.0200 (12)0.0519 (17)0.0006 (11)0.0335 (15)0.0020 (11)
C250.060 (2)0.0244 (14)0.074 (2)0.0051 (14)0.046 (2)0.0012 (15)
C260.101 (4)0.035 (2)0.146 (5)0.011 (2)0.097 (4)0.001 (2)
C270.073 (3)0.065 (3)0.085 (3)0.010 (2)0.050 (3)0.002 (2)
C280.0499 (17)0.0152 (12)0.0553 (18)0.0040 (11)0.0360 (16)0.0005 (12)
C290.0510 (17)0.0227 (13)0.0380 (15)0.0014 (12)0.0317 (14)0.0010 (11)
C300.0284 (12)0.0195 (12)0.0432 (14)0.0047 (10)0.0225 (11)0.0008 (11)
C310.0349 (14)0.0267 (13)0.0490 (16)0.0002 (11)0.0279 (14)0.0054 (12)
C320.0368 (16)0.055 (2)0.0508 (19)0.0006 (14)0.0300 (15)0.0159 (16)
C330.0360 (16)0.077 (3)0.0402 (17)0.0185 (16)0.0251 (15)0.0008 (16)
C340.0449 (17)0.0463 (18)0.062 (2)0.0185 (15)0.0407 (17)0.0190 (16)
C350.0311 (13)0.0266 (13)0.0581 (18)0.0051 (11)0.0305 (14)0.0063 (13)
C360.067 (3)0.125 (4)0.047 (2)0.039 (3)0.036 (2)0.007 (2)
O10.0440 (13)0.0278 (11)0.0507 (14)0.0102 (10)0.0077 (11)0.0077 (10)
O20.0523 (13)0.0417 (13)0.0551 (13)0.0195 (10)0.0392 (12)0.0139 (10)
O30.0321 (10)0.0186 (9)0.0613 (14)0.0079 (8)0.0246 (10)0.0121 (9)
O40.0502 (11)0.0214 (8)0.0280 (9)0.0062 (8)0.0250 (9)0.0023 (7)
O60.0392 (10)0.0265 (9)0.0350 (10)0.0042 (8)0.0241 (9)0.0024 (8)
O50.056 (3)0.032 (2)0.0181 (17)0.0070 (19)0.0174 (18)0.0024 (15)
O5'0.035 (2)0.029 (2)0.032 (2)0.0002 (17)0.0061 (18)0.0037 (16)
S0.0344 (3)0.0194 (3)0.0437 (4)0.0090 (3)0.0190 (3)0.0022 (3)
Geometric parameters (Å, º) top
C1—C21.536 (4)C19—H1910.9800
C1—C101.546 (3)C19—H1920.9800
C1—H120.9900C19—H1930.9800
C1—H110.9900C20—C211.528 (4)
C2—C31.513 (4)C20—C221.541 (4)
C2—H210.9900C20—H201.0000
C2—H220.9900C21—H2110.9800
C3—O31.492 (3)C21—H2120.9800
C3—C41.516 (4)C21—H2130.9800
C3—H31.0000C22—C231.507 (4)
C4—C281.529 (4)C22—H2210.9900
C4—C51.548 (3)C22—H2220.9900
C4—H41.0000C23—C241.503 (4)
C5—C61.532 (3)C23—H2310.9900
C5—C101.550 (3)C23—H2320.9900
C5—H51.0000C24—O61.204 (3)
C6—C71.499 (3)C24—C251.525 (4)
C6—H610.9900C25—C271.487 (6)
C6—H620.9900C25—C261.534 (5)
C7—O41.218 (3)C25—H251.0000
C7—C81.499 (3)C26—H2610.9800
C8—C91.366 (4)C26—H2620.9800
C8—C141.520 (3)C26—H2630.9800
C9—C111.534 (8)C27—H2710.9800
C9—C11'1.536 (7)C27—H2720.9800
C9—C101.542 (3)C27—H2730.9800
C10—C191.549 (4)C28—H2810.9800
C11—O51.212 (8)C28—H2820.9800
C11—C121.553 (7)C28—H2830.9800
C11'—O5'1.218 (8)C29—H2910.9800
C11'—C121.498 (7)C29—H2920.9800
C12—C131.523 (3)C29—H2930.9800
C12—H1210.9900C30—C351.389 (4)
C12—H1220.9900C30—C311.392 (4)
C13—C181.543 (4)C30—S1.759 (3)
C13—C171.553 (3)C31—C321.386 (5)
C13—C141.564 (3)C31—H310.9500
C14—C151.540 (4)C32—C331.384 (6)
C14—C291.544 (4)C32—H320.9500
C15—C161.558 (4)C33—C341.408 (6)
C15—H1510.9900C33—C361.493 (5)
C15—H1520.9900C34—C351.376 (5)
C16—C171.565 (4)C34—H340.9500
C16—H1610.9900C35—H350.9500
C16—H1620.9900C36—H3610.9800
C17—C201.537 (4)C36—H3620.9800
C17—H171.0000C36—H3630.9800
C18—H1810.9800O1—S1.430 (2)
C18—H1820.9800O2—S1.414 (2)
C18—H1830.9800O3—S1.572 (2)
C2—C1—C10111.7 (2)C13—C18—H182109.5
C2—C1—H12109.3H181—C18—H182109.5
C10—C1—H12109.3C13—C18—H183109.5
C2—C1—H11109.3H181—C18—H183109.5
C10—C1—H11109.3H182—C18—H183109.5
H12—C1—H11107.9C10—C19—H191109.5
C3—C2—C1111.2 (2)C10—C19—H192109.5
C3—C2—H21109.4H191—C19—H192109.5
C1—C2—H21109.4C10—C19—H193109.5
C3—C2—H22109.4H191—C19—H193109.5
C1—C2—H22109.4H192—C19—H193109.5
H21—C2—H22108.0C21—C20—C17112.6 (2)
O3—C3—C2108.0 (2)C21—C20—C22110.4 (2)
O3—C3—C4106.2 (2)C17—C20—C22109.8 (2)
C2—C3—C4113.7 (2)C21—C20—H20108.0
O3—C3—H3109.6C17—C20—H20108.0
C2—C3—H3109.6C22—C20—H20108.0
C4—C3—H3109.6C20—C21—H211109.5
C3—C4—C28110.7 (2)C20—C21—H212109.5
C3—C4—C5108.0 (2)H211—C21—H212109.5
C28—C4—C5112.0 (2)C20—C21—H213109.5
C3—C4—H4108.7H211—C21—H213109.5
C28—C4—H4108.7H212—C21—H213109.5
C5—C4—H4108.7C23—C22—C20113.9 (2)
C6—C5—C4111.8 (2)C23—C22—H221108.8
C6—C5—C10111.6 (2)C20—C22—H221108.8
C4—C5—C10114.0 (2)C23—C22—H222108.8
C6—C5—H5106.3C20—C22—H222108.8
C4—C5—H5106.3H221—C22—H222107.7
C10—C5—H5106.3C24—C23—C22116.8 (3)
C7—C6—C5109.30 (19)C24—C23—H231108.1
C7—C6—H61109.8C22—C23—H231108.1
C5—C6—H61109.8C24—C23—H232108.1
C7—C6—H62109.8C22—C23—H232108.1
C5—C6—H62109.8H231—C23—H232107.3
H61—C6—H62108.3O6—C24—C23122.2 (3)
O4—C7—C8121.1 (2)O6—C24—C25123.2 (3)
O4—C7—C6122.0 (2)C23—C24—C25114.3 (3)
C8—C7—C6116.8 (2)C27—C25—C24108.2 (3)
C9—C8—C7120.2 (2)C27—C25—C26111.2 (4)
C9—C8—C14122.0 (2)C24—C25—C26110.7 (3)
C7—C8—C14117.6 (2)C27—C25—H25108.9
C8—C9—C11119.5 (3)C24—C25—H25108.9
C8—C9—C11'114.4 (3)C26—C25—H25108.9
C8—C9—C10122.9 (2)C25—C26—H261109.5
C11—C9—C10114.2 (3)C25—C26—H262109.5
C11'—C9—C10122.5 (3)H261—C26—H262109.5
C9—C10—C1112.7 (2)C25—C26—H263109.5
C9—C10—C19105.3 (2)H261—C26—H263109.5
C1—C10—C19110.0 (2)H262—C26—H263109.5
C9—C10—C5108.7 (2)C25—C27—H271109.5
C1—C10—C5107.2 (2)C25—C27—H272109.5
C19—C10—C5112.9 (2)H271—C27—H272109.5
O5—C11—C9124.8 (6)C25—C27—H273109.5
O5—C11—C12119.3 (6)H271—C27—H273109.5
C9—C11—C12115.6 (5)H272—C27—H273109.5
O5'—C11'—C12119.7 (5)C4—C28—H281109.5
O5'—C11'—C9121.3 (5)C4—C28—H282109.5
C12—C11'—C9118.9 (4)H281—C28—H282109.5
C11'—C12—C13115.1 (3)C4—C28—H283109.5
C13—C12—C11107.1 (3)H281—C28—H283109.5
C11'—C12—H12186.0H282—C28—H283109.5
C13—C12—H121110.3C14—C29—H291109.5
C11—C12—H121110.3C14—C29—H292109.5
C11'—C12—H122123.2H291—C29—H292109.5
C13—C12—H122110.3C14—C29—H293109.5
C11—C12—H122110.3H291—C29—H293109.5
H121—C12—H122108.5H292—C29—H293109.5
C12—C13—C18109.1 (2)C35—C30—C31121.5 (3)
C12—C13—C17118.5 (2)C35—C30—S119.2 (2)
C18—C13—C17108.8 (2)C31—C30—S119.1 (2)
C12—C13—C14107.8 (2)C32—C31—C30118.7 (3)
C18—C13—C14110.9 (2)C32—C31—H31120.7
C17—C13—C14101.45 (18)C30—C31—H31120.7
C8—C14—C15118.0 (2)C33—C32—C31121.2 (3)
C8—C14—C29106.5 (2)C33—C32—H32119.4
C15—C14—C29107.8 (2)C31—C32—H32119.4
C8—C14—C13109.7 (2)C32—C33—C34118.8 (3)
C15—C14—C13101.5 (2)C32—C33—C36121.1 (4)
C29—C14—C13113.7 (2)C34—C33—C36120.1 (4)
C14—C15—C16103.3 (2)C35—C34—C33121.0 (3)
C14—C15—H151111.1C35—C34—H34119.5
C16—C15—H151111.1C33—C34—H34119.5
C14—C15—H152111.1C34—C35—C30118.8 (3)
C16—C15—H152111.1C34—C35—H35120.6
H151—C15—H152109.1C30—C35—H35120.6
C15—C16—C17107.5 (2)C33—C36—H361109.5
C15—C16—H161110.2C33—C36—H362109.5
C17—C16—H161110.2H361—C36—H362109.5
C15—C16—H162110.2C33—C36—H363109.5
C17—C16—H162110.2H361—C36—H363109.5
H161—C16—H162108.5H362—C36—H363109.5
C20—C17—C13118.7 (2)C3—O3—S121.30 (18)
C20—C17—C16112.6 (2)O2—S—O1120.15 (17)
C13—C17—C16102.36 (19)O2—S—O3109.56 (12)
C20—C17—H17107.5O1—S—O3104.77 (13)
C13—C17—H17107.5O2—S—C30108.88 (14)
C16—C17—H17107.5O1—S—C30108.40 (14)
C13—C18—H181109.5O3—S—C30103.84 (13)
Hydrogen-bond geometry (Å, º) top
D—H···AD—HH···AD···AD—H···A
C19—H193···O6i0.982.483.459 (3)173
C6—H61···O6i0.992.553.460 (5)153
C31—H31···O1ii0.952.563.379 (4)145
C1—H11···Cgii0.993.053.950153
Symmetry codes: (i) x, y+1, z; (ii) x+5/2, y1/2, z+1.
 

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