Information card for entry 2238047

Structure parameters

• Chemical name: 4-(4-Bromophenyl)-2-methylamino-3-nitro-5,6,7,8-tetrahydro-4<i>H</i>-chromen-5-one
• Formula: C16 H15 Br N2 O4
• Calculated formula: C15.999 H14.994 Br N2 O4
• Title of publication: 4-(4-Bromophenyl)-2-methylamino-3-nitro-5,6,7,8-tetrahydro-4<i>H</i>-chromen-5-one
• Authors of publication: Narayanan, P.; Kamalraja, Jayabal; Perumal, Paramasivam T.; Sethusankar, K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: o931 - o932
• a: 8.1114 ± 0.0009 Å
• b: 10.853 ± 0.0013 Å
• c: 18.222 ± 0.002 Å
• α: 90°
• β: 94.399 ± 0.006°
• γ: 90°
• Cell volume: 1599.4 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.079
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.1008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes