Information card for entry 4036154

Structure parameters

• Formula: C20 H14 N2 O4 S
• Calculated formula: C23 N2 O4 S
• Title of publication: One-pot Sonogashira coupling-cyclization toward regioselective synthesis of benzosultams.
• Authors of publication: Debnath, Sudarshan; Mondal, Shovan
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 8
• Pages of publication: 3940 - 3948
• a: 24.7389 ± 0.001 Å
• b: 8.0887 ± 0.0003 Å
• c: 21.7176 ± 0.0009 Å
• α: 90°
• β: 114.145 ± 0.004°
• γ: 90°
• Cell volume: 3965.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.13
• Residual factor for significantly intense reflections: 0.1039
• Weighted residual factors for significantly intense reflections: 0.3189
• Weighted residual factors for all reflections included in the refinement: 0.3388
• Goodness-of-fit parameter for all reflections included in the refinement: 2.544
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No