Information card for entry 2212998

Structure parameters

• Common name: 1-(3-Bromophenyl)-3-(4-dimethylamino)prop-2-en-1-one
• Chemical name: 1-(3-Bromophenyl)-3-(4-dimethylamino)prop-2-en-1-one
• Formula: C17 H16 Br N O
• Calculated formula: C17 H16 Br N O
• SMILES: Brc1cc(ccc1)C(=O)/C=C/c1ccc(N(C)C)cc1
• Title of publication: 1-(3-Bromophenyl)-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
• Authors of publication: P. S. Patil; Suchada Chantrapromma; Hoong-Kun Fun; S. M. Dharmaprakash
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 4
• Pages of publication: o1738 - o1740
• a: 13.9586 ± 0.0005 Å
• b: 6.0703 ± 0.0002 Å
• c: 33.3498 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2825.82 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes