Information card for entry 7212665

Structure parameters

• Common name: Moo
• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=C(Nc1ncccc1)c1c(cccc1)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: 7.2376 ± 0.0004 Å
• b: 8.5035 ± 0.0006 Å
• c: 9.0024 ± 0.0005 Å
• α: 92.327 ± 0.003°
• β: 97.349 ± 0.003°
• γ: 95.259 ± 0.003°
• Cell volume: 546.42 ± 0.06 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: 0.0867
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1627
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No