Information card for entry 7106817

Structure parameters

• Common name: trans-6,9b-dimethyl-2,3,4a,9b-tetrahydro-1H-dibenzothiophene- 4-one
• Chemical name: trans-6,9b-dimethyl-2,3,4a,9b-tetrahydro-1H-dibenzothiophene-4-one
• Formula: C14 H16 O S
• Calculated formula: C14 H16 O S
• SMILES: c12c(cccc1[C@@]1(CCCC(=O)[C@H]1S2)C)C.c12c(cccc1[C@]1(CCCC(=O)[C@@H]1S2)C)C
• Title of publication: Controlling stereoselectivity of solid-state photoreactions by co-crystal formation
• Authors of publication: Ryo Sekiya; Reiko Kuroda
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 10097
• a: 6.9911 ± 0.0002 Å
• b: 17.8652 ± 0.0004 Å
• c: 9.4401 ± 0.0002 Å
• α: 90°
• β: 96.02 ± 0.001°
• γ: 90°
• Cell volume: 1172.54 ± 0.05 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No