Information card for entry 2208910

Structure parameters

• Chemical name: 3α,7α,12α-Triformyloxy-24-nor-5β-chol-22-ene
• Formula: C26 H38 O6
• Calculated formula: C26 H38 O6
• SMILES: O=CO[C@@H]1C[C@@H]2C[C@H](OC=O)CC[C@@]2([C@@H]2[C@@H]1[C@@H]1CC[C@@H]([C@]1([C@H](C2)OC=O)C)[C@@H](C=C)C)C
• Title of publication: 3α,7α,12α-Triformyloxy-24-nor-5β-chol-22-ene
• Authors of publication: Andrade, L. C. R.; Paixão, J. A.; de Almeida, M. J. M.; Tavares da Silva, E. J.; Fernandes Roleira, F. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o1856 - o1858
• a: 10.8379 ± 0.0011 Å
• b: 8.3682 ± 0.0011 Å
• c: 13.621 ± 0.008 Å
• α: 90°
• β: 95.92 ± 0.03°
• γ: 90°
• Cell volume: 1228.8 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes