Information card for entry 7151036

Structure parameters

• Formula: C27 H46 O2
• Calculated formula: C27 H46 O2
• SMILES: OC[C@H](CCC[C@H]([C@@H]1[C@]2(CC[C@H]3C(=CC[C@H]4C[C@@H](O)CC[C@]34C)[C@@H]2CC1)C)C)C
• Title of publication: Stereoselective synthesis of the hormonally active (25S)-Δ7-dafachronic acid, (25S)-Δ4-dafachronic acid, (25S)-dafachronic acid, and (25S)-cholestenoic acid
• Authors of publication: Martin, René; Däbritz, Frank; Entchev, Eugeni V.; Kurzchalia, Teymuras V.; Knölker, Hans-Joachim
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2008
• Journal volume: 6
• Journal issue: 23
• Pages of publication: 4293 - 4295
• a: 34.899 ± 0.007 Å
• b: 9.3865 ± 0.0019 Å
• c: 7.5 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2456.8 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No