Information card for entry 2235963

Structure parameters

• Chemical name: 3-(2-Methylamino-1,3-thiazol-4-yl)-2<i>H</i>-chromen-2-one
• Formula: C13 H10 N2 O2 S
• Calculated formula: C13 H10 N2 O2 S
• SMILES: s1cc(nc1NC)c1cc2c(oc1=O)cccc2
• Title of publication: 3-(2-Methylamino-1,3-thiazol-4-yl)-2<i>H</i>-chromen-2-one
• Authors of publication: Yusufzai, Samina Khan; Osman, Hasnah; Rahim, Aisyah Saad Abdul; Arshad, Suhana; Razak, Ibrahim Abdul
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: o2416 - o2417
• a: 14.546 ± 0.0003 Å
• b: 4.9289 ± 0.0001 Å
• c: 18.3516 ± 0.0003 Å
• α: 90°
• β: 120.307 ± 0.001°
• γ: 90°
• Cell volume: 1135.92 ± 0.04 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0402
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0948
• 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