Information card for entry 7239118

Structure parameters

• Formula: C20 H18 N2 O2 S
• Calculated formula: C20 H18 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: 8.337 ± 0.005 Å
• b: 8.48 ± 0.005 Å
• c: 12.878 ± 0.005 Å
• α: 99.234 ± 0.005°
• β: 106.409 ± 0.005°
• γ: 93.053 ± 0.005°
• Cell volume: 857.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0492
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No