Information card for entry 4034442

Structure parameters

• Formula: C12 H9 Cl N2 O2 S
• Calculated formula: C12 H9 Cl N2 O2 S
• SMILES: c12c(cccc1N=c1cc(ccn1S2(=O)=O)C)Cl
• Title of publication: One-Pot, Telescopic Approach for the Chemoselective Synthesis of Substituted Benzo[<i>e</i>]pyrido/pyrazino/pyridazino[1,2-<i>b</i>][1,2,4]thiadiazine dioxides and Their Significance in Biological Systems †.
• Authors of publication: Padmaja, Ramsingh Dhanbahadur; Balamurali, Musuvathi Motilal; Chanda, Kaushik
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 18
• Pages of publication: 11382 - 11390
• a: 12.4847 ± 0.0006 Å
• b: 7.9336 ± 0.0004 Å
• c: 13.1642 ± 0.0006 Å
• α: 90°
• β: 115.119 ± 0.002°
• γ: 90°
• Cell volume: 1180.58 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0439
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.1055
• Weighted residual factors for all reflections included in the refinement: 0.1108
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No