Information card for entry 2013847

Structure parameters

• Common name: 3β,7α,12α-triformyloxy-24-nor-5β-chol-22-ene
• Chemical name: 24-nor-5β-chol-22-ene-3β,7α,12α-triyl triformate
• Formula: C26 H38 O6
• Calculated formula: C26 H38 O6
• SMILES: O([C@H]1CC[C@]2([C@@H](C1)C[C@@H](OC=O)[C@@H]1[C@@H]2C[C@H](OC=O)[C@]2([C@H]1CC[C@@H]2[C@H](C)C=C)C)C)C=O
• Title of publication: 3β,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.; Sá e Melo, M.L.; Fernandes Roleira, F.M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o82 - o83
• a: 7.365 ± 0.003 Å
• b: 15.5549 ± 0.0012 Å
• c: 21.199 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2428.6 ± 1.1 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: 0.0471
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes