Information card for entry 8102574

Structure parameters

• Formula: C12 H14 N2 O2
• Calculated formula: C12 H14 N2 O2
• SMILES: O=N(=O)c1cc2c(N3C(C2)CCCC3)cc1
• Title of publication: Crystal structure of 2-nitro-6,7,8,9,9a,10-hexahydropyrido[1,2-a]indole, C12H14N2O2
• Authors of publication: Yapi Marcellin Yapo; Aka Joseph N'gouan; Frédérica Mansilla Koblavi; Kouassi Yves Guillaumé Molou; Jules Abodou Tenon
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 1
• Pages of publication: 45
• a: 8.3327 ± 0.0003 Å
• b: 8.6077 ± 0.0003 Å
• c: 15.6537 ± 0.0008 Å
• α: 90°
• β: 99.996 ± 0.003°
• γ: 90°
• Cell volume: 1105.72 ± 0.08 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0979
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections: 0.178
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0303
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No