Information card for entry 7212661

Structure parameters

• Common name: Mmm
• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=C(Nc1cnccc1)c1cc(ccc1)C
• Title of publication: Synthesis, structural and conformational analysis of a 3 ×3 isomer grid based on nine methyl-N-(pyridyl)benzamides
• Authors of publication: Mocilac, Pavle; Tallon, Mark; Lough, Alan J.; Gallagher, John F.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3080
• a: 9.4025 ± 0.0004 Å
• b: 9.864 ± 0.0005 Å
• c: 12.4783 ± 0.0007 Å
• α: 86.077 ± 0.002°
• β: 85.8 ± 0.003°
• γ: 69.39 ± 0.003°
• Cell volume: 1079.21 ± 0.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1624
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No