Information card for entry 2210460

Structure parameters

• Common name: 3-Methyl-5-(3-nitrophenyl)cyclohex-2-enone
• Chemical name: 3-Methyl-5-(3-nitrophenyl)cyclohex-2-enone
• Formula: C13 H13 N O3
• Calculated formula: C13 H13 N O3
• Title of publication: 3-Methyl-5-(3-nitrophenyl)cyclohex-2-enone
• Authors of publication: Sun, Feng-Xia; Yu, Yi-Feng; Guo, Xing-Na; Guo, Jun-Yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4320 - o4321
• a: 10.5944 ± 0.0014 Å
• b: 11.2733 ± 0.0015 Å
• c: 9.5282 ± 0.001 Å
• α: 90°
• β: 97.703 ± 0.006°
• γ: 90°
• Cell volume: 1127.7 ± 0.2 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.1185
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes