Information card for entry 7106816

Structure parameters

• Common name: 2-(2-bromophenylthio)-3-methyl-2-cyclohexenone
• Chemical name: 2-(2-bromophenylthio)-3-methyl-2-cyclohexenone
• Formula: C13 H13 Br O S
• Calculated formula: C13 H13 Br O S
• SMILES: Brc1ccccc1SC1=C(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: 15.73 ± 0.005 Å
• b: 15.142 ± 0.005 Å
• c: 20.59 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4904 ± 3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No