Information card for entry 2203072

Structure parameters

• Formula: C12 H13 N O4 S
• Calculated formula: C12 H13 N O4 S
• SMILES: C1CC(CCS1)OC(=O)c1cc(ccc1)N(=O)=O
• Title of publication: Low-temperature 4-thiacyclohexyl <i>m</i>-nitrobenzoate
• Authors of publication: Laura Andrau; Jonathan White
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: o134 - o136
• a: 20.736 ± 0.004 Å
• b: 8.4331 ± 0.0017 Å
• c: 14.106 ± 0.003 Å
• α: 90°
• β: 90.971 ± 0.003°
• γ: 90°
• Cell volume: 2466.3 ± 0.9 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0573
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes