Information card for entry 2215208

Structure parameters

• Chemical name: 1-(2-Bromo-5-methoxybenzoyl)thiosemicarbazide
• Formula: C9 H10 Br N3 O2 S
• Calculated formula: C9 H10 Br N3 O2 S
• SMILES: Brc1c(C(=O)NNC(=S)N)cc(OC)cc1
• Title of publication: 1-(2-Bromo-5-methoxybenzoyl)thiosemicarbazide
• Authors of publication: Sarojini, B. K.; Narayana, B.; Veena, K.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3844 - o3845
• a: 15.6156 ± 0.0017 Å
• b: 7.7312 ± 0.0015 Å
• c: 9.8876 ± 0.0009 Å
• α: 90°
• β: 98.531 ± 0.008°
• γ: 90°
• Cell volume: 1180.5 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0399
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.0709
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes