Information card for entry 2020724

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-1-(naphthalen-2-yl)prop-2-en-1-one
• Formula: C19 H13 Br O
• Calculated formula: C19 H13 Br O
• SMILES: C(=O)(/C=C/c1ccc(Br)cc1)c1cc2ccccc2cc1
• Title of publication: Three closely related 1-(naphthalen-2-yl)prop-2-en-1-ones: pseudosymmetry, disorder and supramoleular assembly mediated by C—H···π and C—Br···π interactions
• Authors of publication: Girisha, Marisiddaiah; Sagar, Belakavadi K.; Yathirajan, Hemmige S.; Rathore, Ravindranath S.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 2
• Pages of publication: 115 - 120
• a: 5.8714 ± 0.0005 Å
• b: 7.8616 ± 0.0007 Å
• c: 15.5954 ± 0.0013 Å
• α: 95.007 ± 0.005°
• β: 90.218 ± 0.005°
• γ: 92.179 ± 0.005°
• Cell volume: 716.58 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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 all reflections: 0.1039
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes