Information card for entry 4114394

Structure parameters

• Chemical name: 4-(4-aminophenylsulfamylmethyl)phenol
• Formula: C13 H13 N O S
• Calculated formula: C13 H13 N O S
• SMILES: Oc1ccc(cc1)CSc1ccc(cc1)N
• Title of publication: Correspondence between Molecular Functionality and Crystal Structures. Supramolecular Chemistry of a Family of Homologated Aminophenols
• Authors of publication: Venu R. Vangala; Balakrishna R. Bhogala; Archan Dey; Gautam R. Desiraju; Charlotte K. Broder; Philip S. Smith; Raju Mondal; Judith A. K. Howard; Chick C. Wilson
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14495 - 14509
• a: 13.7422 ± 0.0012 Å
• b: 5.1725 ± 0.0004 Å
• c: 8.3055 ± 0.0007 Å
• α: 90°
• β: 105.548 ± 0.004°
• γ: 90°
• Cell volume: 568.76 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0841
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No