Information card for entry 8102745

Structure parameters

• Chemical name: 3-hydroxy-2-(4-(methylsulfonyl)-2-nitrobenzoyl)cyclohex-2-enone
• Formula: C14 H13 N O7 S
• Calculated formula: C14 H13 N O7 S
• SMILES: S(=O)(=O)(c1cc(c(C(=O)C2=C(O)CCCC2=O)cc1)N(=O)=O)C
• Title of publication: Crystal structure of 3-hydroxy-2-(4-(methylsulfonyl)-2-nitrobenzoyl)cyclohex-2-enone, C14H13NO7S
• Authors of publication: Yan-Jun Hou; Wen-Yi Chu; Jun Sui; Zhi-Zhong Sun
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 3
• Pages of publication: 465
• a: 10.4396 ± 0.001 Å
• b: 11.5371 ± 0.0011 Å
• c: 12.3463 ± 0.0012 Å
• α: 90°
• β: 95.115 ± 0.001°
• γ: 90°
• Cell volume: 1481.1 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No