Information card for entry 2001734

Structure parameters

• Formula: C13 H14 N2 O2
• Calculated formula: C6.5 H7 N O
• SMILES: Cc1onc(c1)C(=O)Nc1c(C)cccc1C
• Title of publication: Structure of <i>N</i>-(2,6-dimethylphenyl)-5-methylisoxazole-3-carboxamide and molecular-orbital study of C‒H ... O bonded dimers
• Authors of publication: Jaulmes, S.; Dugué, J.; Agafonov, V.; Céolin, R.; Cense, J. M.; Lepage, F.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 1007 - 1011
• a: 8.107 ± 0.001 Å
• b: 9.482 ± 0.002 Å
• c: 15.64 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 97.73 ± 0.02°
• Cell volume: 1191.3 ± 0.3 ų
• Cell temperature: 298 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 significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.042
• Goodness-of-fit parameter for significantly intense reflections: 1.84
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No