Information card for entry 4116764

Structure parameters

• Chemical name: 3-Methyl-3α,5α-3,3',4',5'-tetrahydrobenzo[2,3]cholest-2-en-1-one
• Formula: C32 H52 O
• Calculated formula: C32 H52 O
• SMILES: O=C1C2=CCCC[C@@]2(C[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C)C)C
• Title of publication: Chiroptical Properties of the Cisoid Enone Chromophore
• Authors of publication: Jadwiga Frelek; Wojciech J. Szczepek; Hans Peter Weiss; Guido J. Reiss; Walter Frank; Joachim Brechtel; Bernd Schultheis; Hans-Georg Kuball
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 7010 - 7019
• a: 11.905 ± 0.002 Å
• b: 7.362 ± 0.001 Å
• c: 16.112 ± 0.003 Å
• α: 90°
• β: 95.579 ± 0.009°
• γ: 90°
• Cell volume: 1405.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for all reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.0555
• Goodness-of-fit parameter for all reflections: 1.322
• Goodness-of-fit parameter for significantly intense reflections: 1.633
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No