Information card for entry 2005029

Structure parameters

• Formula: C28 H40 O3
• Calculated formula: C28 H40 O3
• SMILES: O=C1CC[C@]2(C(=C1)C(=O)C=C1[C@@H]2CC[C@]2([C@@]1(O)CC[C@@H]2[C@H](C)/C=C/[C@H](C)C(C)C)C)C
• Title of publication: (14α,22<i>E</i>)-14-Hydroxyergosta-4,7,22-triene-3,6-dione, C~28~H~40~O~3~
• Authors of publication: Honda, T.; Fujii, I.; Hirayama, N.; Ishikawa, D.; Kawagishi, H.; Song, K.-S.; Yoo, I.-D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1550 - 1552
• a: 21.9 ± 0.007 Å
• b: 6.368 ± 0.002 Å
• c: 8.939 ± 0.002 Å
• α: 90°
• β: 93.51 ± 0.02°
• γ: 90°
• Cell volume: 1244.3 ± 0.6 ų
• Cell 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 significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.047
• Goodness-of-fit parameter for significantly intense reflections: 2.3
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No