Information card for entry 2203304

Structure parameters

• Formula: C20 H16 O3
• Calculated formula: C20 H16 O3
• SMILES: c1(O)c(c(=O)oc2c1c1ccccc1CC2)Cc1ccccc1
• Title of publication: 2-Benzyl-1-hydroxy-5,6-dihydro-3<i>H</i>-naphtho[2,1-<i>b</i>]pyran-3-one
• Authors of publication: Wentrup, Curt; Buchanan, Jeff; Karl A. Byriel; Colin H. L. Kennard
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 3
• Pages of publication: o471 - o472
• a: 9.039 ± 0.002 Å
• b: 8.175 ± 0.002 Å
• c: 20.304 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1500.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0526
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes