Information card for entry 7106818

Structure parameters

• Common name: cis-6-bromo-9b-methyl-2,3,4a,9b-tetrahydro-1H- dibenzothiophene-4-one
• Chemical name: cis-6-bromo-9b-methyl-2,3,4a,9b-tetrahydro-1H- dibenzothiophene-4-one
• Formula: C13 H13 Br O S
• Calculated formula: C13 H13 Br O S
• SMILES: c1c2c(c(cc1)Br)S[C@@H]1[C@]2(CCCC1=O)C.c1c2c(c(cc1)Br)S[C@H]1[C@@]2(CCCC1=O)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: 9.607 ± 0.0019 Å
• b: 7.577 ± 0.0015 Å
• c: 17.375 ± 0.004 Å
• α: 90°
• β: 103.4 ± 0.03°
• γ: 90°
• Cell volume: 1230.3 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0364
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.082
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No