Information card for entry 2223647

Structure parameters

• Chemical name: 2-Amino-6-methyl-1,3-benzothiazole–octanedioic acid (2/1)
• Formula: C24 H30 N4 O4 S2
• Calculated formula: C24 H30 N4 O4 S2
• SMILES: Cc1ccc2c(c1)sc(n2)N.Cc1ccc2c(c1)sc(n2)N.OC(=O)CCCCCCC(=O)O
• Title of publication: 2-Amino-6-methyl-1,3-benzothiazole–octanedioic acid (2/1)
• Authors of publication: Wang, Yao-Geng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2832
• a: 12.4372 ± 0.0012 Å
• b: 7.9165 ± 0.0008 Å
• c: 16.6061 ± 0.0012 Å
• α: 90°
• β: 127.992 ± 0.005°
• γ: 90°
• Cell volume: 1288.6 ± 0.2 ų
• Cell temperature: 293 ± 2 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: 0.0454
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes