Information card for entry 7243359

Structure parameters

• Chemical name: N-(4-(N-(3-methoxyphenyl)sulfamoyl)phenyl)acetamide
• Formula: C15 H16 N2 O4 S
• Calculated formula: C15 H16 N2 O4 S
• SMILES: c1(ccc(cc1)NC(=O)C)S(=O)(=O)Nc1cccc(c1)OC
• Title of publication: Experimental and theoretical investigation of conformational states and noncovalent interactions in crystalline sulfonamides with a methoxyphenyl moiety
• Authors of publication: Kowalik, Mateusz; Brzeski, Jakub; Gawrońska, Małgorzata; Kazimierczuk, Katarzyna; Makowski, Mariusz
• Journal of publication: CrystEngComm
• Year of publication: 2021
• a: 12.7104 ± 0.0007 Å
• b: 10.0355 ± 0.0005 Å
• c: 23.7593 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3030.6 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No