Information card for entry 2206395

Structure parameters

• Chemical name: (3S,5S,10S,13S,14S,17S)-Methyl l3β-acetyl-25,26,27-trisnorlanost-8-en-24-oate
• Formula: C30 H48 O4
• Calculated formula: C30 H48 O4
• SMILES: O=C(OC)CC[C@H]([C@H]1[C@@]2(CCC3=C(CC[C@H]4C([C@@H](OC(=O)C)CC[C@]34C)(C)C)[C@]2(CC1)C)C)C
• Title of publication: (3<i>S</i>,5<i>S</i>,10<i>S</i>,13<i>S</i>,14<i>S</i>,17<i>S</i>)-Methyl 3β-acetyl-25,26,27-trisnorlanost-8-en-24-oate
• Authors of publication: Mazoir, N.; Giorgi, M.; Auhmani, A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2382 - o2383
• a: 6.478 ± 0.0001 Å
• b: 16.309 ± 0.0002 Å
• c: 26.245 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2772.78 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0888
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes