Information card for entry 2007071

Structure parameters

• Chemical name: 8-Acetyl-4-methyl-9-phenylthio-7,8,9,10-tetrahydro-7,8-benzocoumarin
• Formula: C22 H20 O4 S
• Calculated formula: C22 H20 O4 S
• SMILES: S([C@H]1[C@@H](Cc2ccc3c(cc(=O)oc3c2C1)C)OC(=O)C)c1ccccc1.S([C@@H]1[C@H](Cc2ccc3c(cc(=O)oc3c2C1)C)OC(=O)C)c1ccccc1
• Title of publication: 8-Acetyl-4-methyl-9-phenylthio-7,8,9,10-tetrahydro-7,8-benzocoumarin
• Authors of publication: Chinnakali, Kandasamy; Fun, Hoong-Kun; Sriraghavan, Kamaraj; Ramakrishnan, Vaylakkavoor T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 367 - 368
• a: 9.3028 ± 0.001 Å
• b: 8.5506 ± 0.0006 Å
• c: 23.96 ± 0.002 Å
• α: 90°
• β: 97.636 ± 0.008°
• γ: 90°
• Cell volume: 1889 ± 0.3 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: 0.05
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for all reflections: 0.116
• Weighted residual factors for significantly intense reflections: 0.111
• Goodness-of-fit parameter for all reflections: 1.048
• Goodness-of-fit parameter for significantly intense reflections: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No