Information card for entry 2213957

Structure parameters

• Chemical name: 13-Methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro- 1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl 4-nitrobenzoate
• Formula: C25 H29 N O5
• Calculated formula: C25 H29 N O5
• SMILES: O=C1C=C2CC[C@@H]3[C@H]4CC[C@@H](OC(=O)c5ccc(N(=O)=O)cc5)[C@@]4(CC[C@H]3[C@@H]2CC1)C
• Title of publication: 13-Methyl-3-oxo-2,3,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl 4-nitrobenzoate
• Authors of publication: Yu-Yuan Ye
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: o3022 - o3022
• a: 10.8866 ± 0.0006 Å
• b: 11.5321 ± 0.0006 Å
• c: 17.6671 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2218 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• 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: 0.051
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes