Information card for entry 2003981

Structure parameters

• Formula: C14 H12 Br N O
• Calculated formula: C14 H12 Br N O
• SMILES: Br/C(=C\c1ccccc1)/Cn1ccccc1=O
• Title of publication: 1-[2(<i>Z</i>)-Bromo-3-phenyl-2-propenyl]pyridin-2(1<i>H</i>)-one
• Authors of publication: Banwell, M. G.; Bridges, V. S.; Hockless, D. C. R.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 10
• Pages of publication: 2128 - 2129
• a: 9.374 ± 0.002 Å
• b: 11.217 ± 0.001 Å
• c: 12.015 ± 0.002 Å
• α: 90°
• β: 104.03 ± 0.02°
• γ: 90°
• Cell volume: 1225.7 ± 0.4 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 5
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for all reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.038
• Goodness-of-fit parameter for significantly intense reflections: 2.41
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No