Information card for entry 2105581

Structure parameters

• Chemical name: 2-Aminobenzothiazolium indole-2-carboxylate
• Formula: C16 H13 N3 O2 S
• Calculated formula: C16 H13 N3 O2 S
• SMILES: s1c(N)[nH+]c2ccccc12.[nH]1c(C(=O)[O-])cc2ccccc12
• 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: 10.182 ± 0.004 Å
• b: 11.923 ± 0.002 Å
• c: 12.284 ± 0.006 Å
• α: 90°
• β: 107.23 ± 0.02°
• γ: 90°
• Cell volume: 1424.4 ± 0.9 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: 0.1015
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for all reflections included in the refinement: 0.162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No