Information card for entry 1507807

Structure parameters

• Formula: C17 H12 N2 O3
• Calculated formula: C17 H12 N2 O3
• SMILES: N12[C@H]3N(C(=O)C[C@@]3(O)c3ccccc13)c1c(cccc1)C2=O.N12[C@@H]3N(C(=O)C[C@]3(O)c3ccccc13)c1c(cccc1)C2=O
• Title of publication: Alkaloids from the Root of Isatis indigotica.
• Authors of publication: Chen, Minghua; Gan, Lishe; Lin, Sheng; Wang, Xiaoliang; Li, Li; Li, Yuhuan; Zhu, Chenggen; Wang, Yanan; Jiang, Bingya; Jiang, Jiandong; Yang, Yongchun; Shi, Jiangong
• Journal of publication: Journal of natural products
• Year of publication: 2012
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 1167 - 1176
• a: 11.145 ± 0.003 Å
• b: 14.533 ± 0.005 Å
• c: 16.506 ± 0.004 Å
• α: 90 ± 0°
• β: 90 ± 0°
• γ: 90 ± 0°
• Cell volume: 2673.5 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.0488
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No