Information card for entry 2202588

Structure parameters

• Chemical name: 7-Chloromethylbenzo[b]naphtho[1,2-d]pyran-6-one
• Formula: C18 H11 Cl O2
• Calculated formula: C18 H11 Cl O2
• SMILES: ClCc1c2c(c3c(oc2=O)cccc3)c2ccccc2c1
• Title of publication: 7-Chloromethylbenzo[<i>b</i>]naphtho[1,2-<i>d</i>]pyran-6-one
• Authors of publication: Hoong-Kun Fun; Hua-You Hu; Jian-Hua Xu; Xue-Mei Li; Shu-Sheng Zhang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o1670 - o1671
• a: 9.9771 ± 0.0005 Å
• b: 16.1368 ± 0.0008 Å
• c: 8.2899 ± 0.0004 Å
• α: 90°
• β: 98.129 ± 0.001°
• γ: 90°
• Cell volume: 1321.25 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0376
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes