Information card for entry 1561070

Structure parameters

• Chemical name: 2-aminobenzthiazole 2,2-dimethylpropionic acid
• Formula: C12 H16 N2 O2 S
• Calculated formula: C12 H16 N2 O2 S
• SMILES: s1c(nc2c1cccc2)N.OC(=O)C(C)(C)C
• Title of publication: Role of S…O non-bonded interaction in controlling supramolecular assemblies in a new series of 2-aminobenzothiazole based organic salts/ co-crystals
• Authors of publication: Yadav, Priyanka; Patel, Vatsa; Ballabh, Amar
• Journal of publication: Journal of Solid State Chemistry
• Year of publication: 2018
• Journal volume: 263
• Pages of publication: 231 - 238
• a: 13.717 ± 0.0004 Å
• b: 5.67313 ± 0.00016 Å
• c: 17.9752 ± 0.0004 Å
• α: 90°
• β: 103.083 ± 0.003°
• γ: 90°
• Cell volume: 1362.49 ± 0.07 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: Mo
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No