Information card for entry 7155801

Structure parameters

• Formula: C16 H13 Cl N2 O S
• Calculated formula: C16 H13 Cl N2 O S
• SMILES: Clc1cccc(SC2C(=O)N(NC=2C)c2ccccc2)c1
• 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: 42.263 ± 0.006 Å
• b: 5.9743 ± 0.0008 Å
• c: 11.7282 ± 0.0016 Å
• α: 90°
• β: 91.856 ± 0.005°
• γ: 90°
• Cell volume: 2959.7 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0472
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1479
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No