Information card for entry 4022793

Structure parameters

• Formula: C28 H48 O5
• Calculated formula: C28 H47 O5
• SMILES: C1C[C@@H](C[C@]2([C@H]([C@@H]3[C@]([C@@]12O)(CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CCCC(C)C)C)O)O)C)OC(=O)C
• 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: 7.1281 ± 0.001 Å
• b: 18.856 ± 0.003 Å
• c: 10.036 ± 0.002 Å
• α: 90°
• β: 93.1 ± 0.03°
• γ: 90°
• Cell volume: 1347 ± 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: 0.2078
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No