Information card for entry 2008730

Structure parameters

• Chemical name: 9-Hydroxy-4-methyl-8-phenylthio-7,8,9,10-tetrahydrobenzo[h]coumarin
• Formula: C20 H18 O3 S
• Calculated formula: C20 H18 O3 S
• SMILES: S([C@@H]1Cc2ccc3c(cc(=O)oc3c2C[C@H]1O)C)c1ccccc1.S([C@H]1Cc2ccc3c(cc(=O)oc3c2C[C@@H]1O)C)c1ccccc1
• Title of publication: 9-Hydroxy-4-methyl-8-phenylthio-7,8,9,10-tetrahydrobenzo[<i>h</i>]coumarin
• Authors of publication: Kandasamy Chinnakali; Kamaraj Sriraghavan; Hoong-Kun Fun; Vayalakkavoor T. Ramakrishnan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 7
• Pages of publication: 1125 - 1127
• a: 7.5028 ± 0.0003 Å
• b: 17.3288 ± 0.0006 Å
• c: 26.1306 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3397.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.111
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No