Information card for entry 4022792

Structure parameters

• Common name: steroid
• Formula: C29 H47 O5
• Calculated formula: C29 H47 O5
• SMILES: O[C@@]12[C@@]3(CC[C@@H](C[C@]3(C(=O)C[C@H]1[C@@H]1CC[C@@H]([C@]1(CC2)C)[C@H](C)CCCC(C)C)C)OC(=O)C)O
• Title of publication: Practical Method for the Absolute Configuration Assignment of tert/tert 1,2-Diols Using Their Complexes with Mo~2~(OAc)~4~
• Authors of publication: Marcin Górecki; Ewa Jabłońska; Anna Kruszewska; Suszczyńska; Zofia Urbańczyk-Lipkowska; Michael Gerards; Jacek W. Morzycki; Wojciech J. Szczepek; Jadwiga Frelek
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 2906 - 2916
• a: 7.5015 ± 0.0015 Å
• b: 15.005 ± 0.003 Å
• c: 24.7939 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2790.8 ± 0.8 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: 0.2357
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1873
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No