Information card for entry 7239183

Structure parameters

• Formula: C16 H13 Cl N2 S
• Calculated formula: C16 H13 Cl N2 S
• Title of publication: Solid support mediated chemo and regioselective synthesis of 3H-1,5- benzodiazepines from diversely substituted α-oxo ketene dithioacetals
• Authors of publication: Sharma, Nutan; Chundawat, Tejpal Singh; Mohapatra, Subash Chandra; Bhagat, Sunita
• Journal of publication: RSC Advances
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 37
• Pages of publication: 16336
• a: 4.275 ± 0.0004 Å
• b: 19.7528 ± 0.0015 Å
• c: 17.138 ± 0.002 Å
• α: 90°
• β: 92.163 ± 0.009°
• γ: 90°
• Cell volume: 1446.2 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0566
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No