Information card for entry 2234891

Structure parameters

• Common name: 3-Benzylchromen-2-one
• Chemical name: 3-Benzyl-2<i>H</i>-chromen-2-one
• Formula: C16 H12 O2
• Calculated formula: C16 H12 O2
• SMILES: O=c1oc2ccccc2cc1Cc1ccccc1
• Title of publication: 3-Benzyl-2<i>H</i>-chromen-2-one
• Authors of publication: Li, Guo-Qiang; Li, Yao-Lan; Jiang, Tao; Jiang, Ren-Wang; Wang, Guo-Cai
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1504
• a: 11.7704 ± 0.0004 Å
• b: 8.2809 ± 0.0004 Å
• c: 12.4652 ± 0.0006 Å
• α: 90°
• β: 108.151 ± 0.002°
• γ: 90°
• Cell volume: 1154.52 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0435
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.710747 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes