Information card for entry 4036155

Structure parameters

• Formula: C20 H22 N2 O4 S
• Calculated formula: C20 H22 N2 O4 S
• SMILES: S1(=O)(=O)N(c2cc(N(=O)=O)ccc2)C(=Cc2c1cccc2)CCCCCC
• 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: 23.1139 ± 0.0009 Å
• b: 10.9419 ± 0.0005 Å
• c: 15.74 ± 0.0006 Å
• α: 90°
• β: 93.904 ± 0.002°
• γ: 90°
• Cell volume: 3971.6 ± 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: 0.113
• Residual factor for significantly intense reflections: 0.0725
• Weighted residual factors for significantly intense reflections: 0.2117
• Weighted residual factors for all reflections included in the refinement: 0.2479
• Goodness-of-fit parameter for all reflections included in the refinement: 1.7
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No