Information card for entry 7108668

Structure parameters

• Formula: C12 H14 Cl N O2 S
• Calculated formula: C12 H14 Cl N O2 S
• SMILES: S(=O)(=O)(N1CCC(=CC1)Cl)c1ccc(cc1)C
• Title of publication: FeCl3-catalyzed cyclization of alpha-sulfonamido-allenes with aldehydes‒the substituent effect
• Authors of publication: Jiajia Cheng; Xinjun Tang; Yihua Yu; Shengming Ma
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 12074
• a: 7.7348 ± 0.0005 Å
• b: 8.295 ± 0.0005 Å
• c: 20.1342 ± 0.0013 Å
• α: 90°
• β: 98.598 ± 0.001°
• γ: 90°
• Cell volume: 1277.3 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0439
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1062
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No