Information card for entry 1545565

Structure parameters

• Chemical name: 3-Benzoyl-7-methoxy-2<i>H</i>-chromen-2-one
• Formula: C17 H12 O4
• Calculated formula: C17 H12 O4
• SMILES: O=C(c1ccccc1)c1c(=O)oc2c(c1)ccc(OC)c2
• Title of publication: 3-Benzoyl-7-methoxy-2<i>H</i>-chromen-2-one
• Authors of publication: Li, Weijie; Xiao, Yongmei; Yuan, Jinwei; Yang, Liangru; Mao, Pu
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170373
• a: 4.07206 ± 0.00011 Å
• b: 11.9589 ± 0.0003 Å
• c: 27.5626 ± 0.0007 Å
• α: 90°
• β: 90.306 ± 0.002°
• γ: 90°
• Cell volume: 1342.21 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 3
• 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: 0.0515
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes