Information card for entry 2300440

Structure parameters

• Formula: C13 H13 N O2 S
• Calculated formula: C13 H13 N O2 S
• SMILES: Cc1ccc(cc1)S(=O)(=O)Nc1ccccc1
• Title of publication: Evaluation of the Bruker SMART X2S: crystallography for the nonspecialist?
• Authors of publication: Eccles, Kevin S.; Stokes, Stephen P.; Daly, Carla A.; Barry, Nicola M.; McSweeney, Sharon P.; O'Neill, Damian J.; Kelly, Dawn M.; Jennings, W. Brian; Ní Dhubhghaill, O. M.; Moynihan, Humphrey A.; Maguire, Anita R.; Lawrence, Simon E.
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2011
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 213 - 215
• a: 10.289 ± 0.0011 Å
• b: 11.0563 ± 0.0012 Å
• c: 13.4402 ± 0.0015 Å
• α: 67.823 ± 0.003°
• β: 87.573 ± 0.004°
• γ: 67.616 ± 0.003°
• Cell volume: 1299.9 ± 0.2 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 2300350
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No