Information card for entry 7239119

Structure parameters

• Formula: C19 H16 N2 O2 S
• Calculated formula: C19 H16 N2 O2 S
• Title of publication: Synthesis, characterization, antimicrobial, anticancer, and antituberculosis activity of some new pyrazole, isoxazole, pyrimidine and benzodiazepine derivatives containing thiochromeno and benzothiepino moieties
• Authors of publication: Palanisamy, Pandaram; Jenniefer, Samson Jegan; Muthiah, Packianathan Thomas; Kumaresan, Sudalaiandi
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 42
• Pages of publication: 19300
• a: 16.8526 ± 0.0002 Å
• b: 9.0052 ± 0.0001 Å
• c: 27.1364 ± 0.0004 Å
• α: 90°
• β: 125.282 ± 0.001°
• γ: 90°
• Cell volume: 3361.8 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0629
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No