Information card for entry 2226156

Structure parameters

• Chemical name: (<i>E</i>)-1-[1-(6-Bromo-2-oxo-2<i>H</i>-chromen-3- yl)ethylidene]thiosemicarbazide
• Formula: C12 H10 Br N3 O2 S
• Calculated formula: C12 H10 Br N3 O2 S
• SMILES: Brc1ccc2oc(=O)c(cc2c1)/C(=N/NC(=S)N)C
• Title of publication: (<i>E</i>)-1-[1-(6-Bromo-2-oxo-2<i>H</i>-chromen-3-yl)ethylidene]thiosemicarbazide
• Authors of publication: Arshad, Afsheen; Osman, Hasnah; Chan, Kit Lam; Goh, Jia Hao; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: o1491 - o1492
• a: 6.3796 ± 0.0006 Å
• b: 8.126 ± 0.0007 Å
• c: 13.3756 ± 0.0012 Å
• α: 106.697 ± 0.002°
• β: 95.095 ± 0.002°
• γ: 98.925 ± 0.002°
• Cell volume: 649.57 ± 0.1 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0245
• Residual factor for significantly intense reflections: 0.021
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.168
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes