Information card for entry 4036152

Structure parameters

• Formula: C23 H21 N O3 S
• Calculated formula: C23 H21 N O3 S
• SMILES: S1(=O)(=O)N(C(=Cc2c1cccc2)c1ccc(OCC)cc1)c1ccc(cc1)C
• 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: 6.2816 ± 0.0003 Å
• b: 28.4861 ± 0.0016 Å
• c: 11.4483 ± 0.0006 Å
• α: 90°
• β: 102.171 ± 0.003°
• γ: 90°
• Cell volume: 2002.49 ± 0.18 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: 0.0908
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.2204
• Weighted residual factors for all reflections included in the refinement: 0.2397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.801
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No