Information card for entry 7243358

Structure parameters

• Chemical name: 4-Amino-N-(2-methoxyphenyl)benzenesulfonamide
• Formula: C13 H14 N2 O3 S
• Calculated formula: C13 H14 N2 O3 S
• SMILES: c1(ccc(cc1)N)S(=O)(=O)Nc1ccccc1OC
• 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: 11.774 ± 0.0009 Å
• b: 12.4266 ± 0.0012 Å
• c: 17.269 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2526.6 ± 0.4 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: 0.0759
• Residual factor for significantly intense reflections: 0.0589
• Weighted residual factors for significantly intense reflections: 0.152
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No