Information card for entry 2234939

Structure parameters

• Chemical name: 5-Chloro-2-methylsulfonyl-1,2,4-triazolo[1,5-<i>a</i>]quinazoline
• Formula: C10 H7 Cl N4 O2 S
• Calculated formula: C10 H7 Cl N4 O2 S
• SMILES: Clc1nc2n(nc(S(=O)(=O)C)n2)c2c1cccc2
• Title of publication: 5-Chloro-2-methylsulfonyl-1,2,4-triazolo[1,5-<i>a</i>]quinazoline
• Authors of publication: Al-Salahi, Rashad; Al-Omar, Mohamed; Marzouk, Mohamed; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 6
• Pages of publication: o1809
• a: 12.6386 ± 0.0003 Å
• b: 10.7464 ± 0.0003 Å
• c: 8.6317 ± 0.0003 Å
• α: 90°
• β: 102.459 ± 0.003°
• γ: 90°
• Cell volume: 1144.74 ± 0.06 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0405
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes