Information card for entry 2205884

Structure parameters

• Chemical name: 2-(3-Chlorophenyl)chroman-4-one
• Formula: C15 H11 Cl O2
• Calculated formula: C15 H11 Cl O2
• SMILES: Clc1cccc(C2Oc3ccccc3C(=O)C2)c1
• Title of publication: 2-(3-Chlorophenyl)chroman-4-one
• Authors of publication: Hui Wu; Zhou Xu; Yu Wan; Yongmin Liang; Kaibei Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1692 - o1693
• a: 11.979 ± 0.002 Å
• b: 5.202 ± 0.001 Å
• c: 19.773 ± 0.003 Å
• α: 90°
• β: 92.22 ± 0.02°
• γ: 90°
• Cell volume: 1231.2 ± 0.4 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.0832
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes