Information card for entry 7206382

Structure parameters

• Common name: Cl_NooM
• Formula: C13 H11 Cl N2 O
• Calculated formula: C13 H11 Cl N2 O
• SMILES: Clc1ccnc(C(=O)Nc2c(cccc2)C)c1
• Title of publication: Structural systematics and conformational analyses of a 3 ×3 isomer grid of nine N-(tolyl)pyridinecarboxamides and three chlorinated relatives
• Authors of publication: Mocilac, Pavle; Gallagher, John F.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 17
• Pages of publication: 5354
• a: 7.3288 ± 0.0006 Å
• b: 7.4392 ± 0.0005 Å
• c: 21.5025 ± 0.0014 Å
• α: 90°
• β: 91.481 ± 0.007°
• γ: 90°
• Cell volume: 1171.93 ± 0.15 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0531
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.099
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No