Information card for entry 2019838

Structure parameters

• Chemical name: 4-{[(Naphthalen-2-yl)sulfonylamino]methyl}cyclohexanecarboxylic acid
• Formula: C18 H21 N O4 S
• Calculated formula: C18 H21 N O4 S
• SMILES: S(=O)(=O)(NCC1CCC(C(=O)O)CC1)c1ccc2ccccc2c1
• Title of publication: Crystal structure of 4-{[(naphthalen-2-yl)sulfonylamino]methyl}cyclohexanecarboxylic acid
• Authors of publication: Danish, Muhammad; Tahir, Muhammad Nawaz; Hussain, Asif; Ashfaq, Muhammad; Sadiq, Muhammad Nadeem
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 3
• Pages of publication: o145
• a: 16.5301 ± 0.0013 Å
• b: 6.0573 ± 0.0004 Å
• c: 17.0036 ± 0.0012 Å
• α: 90°
• β: 100.81 ± 0.004°
• γ: 90°
• Cell volume: 1672.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0838
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes