Information card for entry 2003755

Structure parameters

• Chemical name: 3-(3-Nitroanilino)cyclohex-2-en-1-one
• Formula: C12 H12 N2 O3
• Calculated formula: C12 H12 N2 O3
• Title of publication: 3-(3-Nitroanilino)cyclohex-2-en-1-one: an Unexpected Product from the Co-Crystallization of <i>m</i>-Nitroaniline with 1,3-Cyclohexanedione
• Authors of publication: Huang, K.-S.; Britton, D.; Etter, M. C.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1661 - 1663
• a: 7.312 ± 0.003 Å
• b: 8.349 ± 0.004 Å
• c: 10.358 ± 0.002 Å
• α: 98.82 ± 0.03°
• β: 96.98 ± 0.03°
• γ: 114.7 ± 0.04°
• Cell volume: 555.4 ± 0.4 ų
• Cell temperature: 297 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: 0.062
• Weighted residual factors for significantly intense reflections: 0.079
• Goodness-of-fit parameter for significantly intense reflections: 2.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No