Information card for entry 7155800

Structure parameters

• Formula: C14 H11 Cl N4 O S
• Calculated formula: C14 H11 Cl N4 O S
• SMILES: Clc1nccnc1SC1C(=O)N(NC=1C)c1ccccc1
• Title of publication: One-flask synthesis of pyrazolone thioethers involving catalyzed and uncatalyzed thioetherification pathways of pyrazolones
• Authors of publication: Das, Asish R.; Mukherjee, Prasun
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 9.676 ± 0.005 Å
• b: 12.483 ± 0.006 Å
• c: 11.857 ± 0.006 Å
• α: 90°
• β: 98.414 ± 0.016°
• γ: 90°
• Cell volume: 1416.7 ± 1.2 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: 0.0818
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1182
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No