Information card for entry 2224441

Structure parameters

• Chemical name: 3-(2-amino-1,3-thiazol-4-yl)-6-chloro-2<i>H</i>-chromen-2-one
• Formula: C12 H7 Cl N2 O2 S
• Calculated formula: C12 H7 Cl N2 O2 S
• SMILES: Clc1ccc2c(c1)cc(c(=O)o2)c1csc(n1)N
• Title of publication: 3-(2-Amino-1,3-thiazol-4-yl)-6-chloro-2<i>H</i>-chromen-2-one
• Authors of publication: Chopra, Deepak; Choudhury, A. R.; Venugopala, K. N.; Govender, Thavendran; Kruger, Hendrik G.; Maguire, Glenn E. M.; Guru Row, T. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: o3111
• a: 12.494 ± 0.008 Å
• b: 7.35 ± 0.005 Å
• c: 25.013 ± 0.015 Å
• α: 90°
• β: 98.156 ± 0.012°
• γ: 90°
• Cell volume: 2274 ± 3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• 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: 0.1032
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes