Information card for entry 1507808

Structure parameters

• Formula: C10 H8 N2 O3
• Calculated formula: C10 H8 N2 O3
• SMILES: N1C(=O)[C@@](O)(c2c(O)cccc12)CC#N
• 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: 7.031 ± 0.005 Å
• b: 7.138 ± 0.008 Å
• c: 17.97 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 901.9 ± 1.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No