Information card for entry 2236416

Structure parameters

• Chemical name: 2-[(8-Methoxycarbonyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren- 3-yl)amino]-3,5-dinitrobenzoic acid ethyl acetate monosolvate
• Formula: C29 H35 N3 O10
• Calculated formula: C29 H35 N3 O10
• SMILES: N(c1c(N(=O)=O)cc(N(=O)=O)cc1C(=O)O)c1ccc2c(c1)[C@@]1([C@H](CC2)[C@@](CCC1)(C)C(=O)OC)C.O(CC)C(=O)C
• Title of publication: 2-[(8-Methoxycarbonyl-4b,8-dimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-3-yl)amino]-3,5-dinitrobenzoic acid ethyl acetate monosolvate
• Authors of publication: Tong, Bihai; Zhang, Ye
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2674
• a: 7.649 ± 0.004 Å
• b: 13.591 ± 0.008 Å
• c: 14.399 ± 0.008 Å
• α: 90°
• β: 101.371 ± 0.007°
• γ: 90°
• Cell volume: 1467.5 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0541
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes