Information card for entry 7206376

Structure parameters

• Common name: NmoM
• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=C(Nc1c(cccc1)C)c1cnccc1
• 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: 8.0664 ± 0.0002 Å
• b: 9.4009 ± 0.0002 Å
• c: 29.5324 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2239.48 ± 0.1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.1002
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No