Information card for entry 2224438

Structure parameters

• Chemical name: 3-(2-Amino-1,3-thiazol-4-yl)-6-bromo-2<i>H</i>-chromen-2-one
• Formula: C12 H7 Br N2 O2 S
• Calculated formula: C12 H7 Br N2 O2 S
• SMILES: Brc1cc2cc(c(=O)oc2cc1)c1nc(sc1)N
• Title of publication: 3-(2-Amino-1,3-thiazol-4-yl)-6-bromo-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: o3047 - o3048
• a: 7.031 ± 0.004 Å
• b: 13.804 ± 0.008 Å
• c: 12.453 ± 0.007 Å
• α: 90°
• β: 90.047 ± 0.009°
• γ: 90°
• Cell volume: 1208.6 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes