Information card for entry 2227142

Structure parameters

• Common name: 6-Benzyloxycoumarin
• Chemical name: 6-Benzyloxy-<i>2H</i>-1-benzopyran-2-one
• Formula: C16 H12 O3
• Calculated formula: C16 H12 O3
• SMILES: o1c(=O)ccc2cc(ccc12)OCc1ccccc1
• Title of publication: 6-Benzyloxycoumarin
• Authors of publication: Adfa, Morina; Koketsu, Mamoru; Ebihara, Masahiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: o2190
• a: 20.391 ± 0.012 Å
• b: 6.732 ± 0.004 Å
• c: 18.844 ± 0.011 Å
• α: 90°
• β: 94.833 ± 0.008°
• γ: 90°
• Cell volume: 2578 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1158
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1706
• Weighted residual factors for all reflections included in the refinement: 0.1895
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes