Information card for entry 2200332

Structure parameters

• Common name: PK11195
• Chemical name: 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)isoquinoline-3-carboxamide
• Formula: C21 H21 Cl N2 O
• Calculated formula: C21 H21 Cl N2 O
• SMILES: CCC(N(C(=O)c1cc2ccccc2c(n1)c1c(Cl)cccc1)C)C
• Title of publication: 1-(2-Chlorophenyl)-<i>N</i>-methyl-<i>N</i>-(1-methylpropyl)isoquinoline-3-carboxamide
• Authors of publication: Kubicki, Maciej; Codding, Penelope W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 5
• Pages of publication: o389 - o391
• a: 10.365 ± 0.002 Å
• b: 15.529 ± 0.004 Å
• c: 11.767 ± 0.003 Å
• α: 90°
• β: 93.33 ± 0.02°
• γ: 90°
• Cell volume: 1890.8 ± 0.8 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.291
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes