Information card for entry 2008691

Structure parameters

• Chemical name: 6-Chloro-1-(α-chloroacetyl)-1,2,3,4-tetrahydro-4-methylquinoline-2- spirocyclohexane
• Formula: C17 H21 Cl2 N O
• Calculated formula: C17 H21 Cl2 N O
• SMILES: Clc1cc2C(CC3(N(c2cc1)C(=O)CCl)CCCCC3)C
• Title of publication: 6-Chloro-1-(α-chloroacetyl)-1,2,3,4-tetrahydro-4-methylquinoline-2-spirocyclohexane
• Authors of publication: Henao-Martínez, José Antonio; Palma, Alirio R.; Kouznetsov, Vladimir V.; Aguirre-Hernández, Gerardo; Fernando-Ortega, Chicote; Soriano-García, Manuel
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1181 - 1183
• a: 11.356 ± 0.001 Å
• b: 9.843 ± 0.001 Å
• c: 14.452 ± 0.002 Å
• α: 90°
• β: 91.56 ± 0.01°
• γ: 90°
• Cell volume: 1614.8 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.109
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for all reflections: 0.177
• Weighted residual factors for significantly intense reflections: 0.133
• Goodness-of-fit parameter for all reflections: 1.157
• Goodness-of-fit parameter for significantly intense reflections: 1.257
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes