Information card for entry 2235181

Structure parameters

• Chemical name: 2-Methyl-2-(3-nitrophenyl)-1,3-dithiane
• Formula: C11 H13 N O2 S2
• Calculated formula: C11 H13 N O2 S2
• SMILES: S1C(SCCC1)(c1cc(N(=O)=O)ccc1)C
• Title of publication: 2-Methyl-2-(3-nitrophenyl)-1,3-dithiane
• Authors of publication: Mirošová, Pavla; Nečas, Marek; Vícha, Robert
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1827
• a: 13.5388 ± 0.0003 Å
• b: 7.266 ± 0.0001 Å
• c: 24.1083 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2371.6 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0321
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes