Information card for entry 2239768

Structure parameters

• Chemical name: (2<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• Formula: C18 H17 Cl O
• Calculated formula: C18 H17 Cl O
• SMILES: Clc1ccc(C(=O)/C=C/c2ccc(cc2)C(C)C)cc1
• Title of publication: (2<i>E</i>)-1-(4-Chlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one
• Authors of publication: Narayana, Badiadka; Salian, Vinutha V.; Sarojini, Balladka K.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o855
• a: 8.8547 ± 0.0005 Å
• b: 5.8455 ± 0.0003 Å
• c: 28.8034 ± 0.0017 Å
• α: 90°
• β: 97.396 ± 0.006°
• γ: 90°
• Cell volume: 1478.46 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.1063
• Residual factor for significantly intense reflections: 0.0928
• Weighted residual factors for significantly intense reflections: 0.2724
• Weighted residual factors for all reflections included in the refinement: 0.2864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes