Information card for entry 2227826

Structure parameters

• Common name: Methyl 7-oxo-12-propylamino-13-nitrodeisopropyldehydroabietate
• Chemical name: methyl 1,4a-dimethyl-7-nitro-9-oxo-6-propylamino- 1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylate
• Formula: C21 H28 N2 O5
• Calculated formula: C21 H28 N2 O5
• SMILES: O=C1c2cc(N(=O)=O)c(NCCC)cc2[C@@]2([C@@H](C1)[C@@](CCC2)(C(=O)OC)C)C
• Title of publication: Methyl 7-oxo-12-propylamino-13-nitrodeisopropyldehydroabietate
• Authors of publication: Wang, Kai; Zhang, Ye; Yi, Xiang-Hui; Zhang, Yong; Pan, Ying-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2604
• a: 8.2915 ± 0.0015 Å
• b: 11.344 ± 0.002 Å
• c: 20.288 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1908.3 ± 0.6 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0708
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.193
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes