Information card for entry 2207094

Structure parameters

• Chemical name: 1-(4-Aminophenyl)-3-(3-bromophenyl)prop-2-en-1-one
• Formula: C15 H12 Br N O
• Calculated formula: C15 H12 Br N O
• SMILES: Brc1cc(ccc1)/C=C/C(=O)c1ccc(N)cc1
• Title of publication: 1-(4-Aminophenyl)-3-(3-bromophenyl)prop-2-en-1-one
• Authors of publication: S. Sathiya Moorthi; K. Chinnakali; S. Nanjundan; R. Santhi; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o3514 - o3516
• a: 8.0012 ± 0.0002 Å
• b: 4.6257 ± 0.0001 Å
• c: 17.1148 ± 0.0005 Å
• α: 90°
• β: 96.413 ± 0.001°
• γ: 90°
• Cell volume: 629.47 ± 0.03 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes