Information card for entry 2105582

Structure parameters

• Chemical name: 2-aminobenzothiazolium N-methylpyrrole-2-carboxylate
• Formula: C13 H13 N3 O2 S
• Calculated formula: C13 H13 N3 O2 S
• SMILES: s1c(N)[nH+]c2ccccc12.n1(C)c(C(=O)[O-])ccc1
• Title of publication: Molecular co-crystals of 2-aminothiazole derivatives
• Authors of publication: Lynch, Daniel E.; Nicholls, Laura J.; Smith, Graham; Byriel, Karl A.; Kennard, Colin H. L.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 758 - 766
• a: 5.5561 ± 0.0009 Å
• b: 19.701 ± 0.003 Å
• c: 12.143 ± 0.002 Å
• α: 90°
• β: 100.263 ± 0.008°
• γ: 90°
• Cell volume: 1307.9 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0903
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for all reflections included in the refinement: 0.1078
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No