Information card for entry 2012212

Structure parameters

• Chemical name: N-[5-(4-Chlorophenyl)furan-2-ylmethyl]-4-methyl-N-prop-2- ynylbenzenesulfonamide
• Formula: C21 H18 Cl N O3 S
• Calculated formula: C21 H18 Cl N O3 S
• SMILES: Clc1ccc(cc1)c1oc(cc1)CN(S(=O)(=O)c1ccc(cc1)C)CC#C
• Title of publication: Two isomorphous benzenesulfonamide crystal structures determined by intermolecular C—H···O, C—H···π and C—H···Cl interactions
• Authors of publication: Bats, Jan W.; Frost, Tanja M.; Hashmi, A. Stephen K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 9
• Pages of publication: 1081 - 1083
• a: 7.5309 ± 0.0016 Å
• b: 9.5789 ± 0.0014 Å
• c: 13.893 ± 0.002 Å
• α: 80.234 ± 0.009°
• β: 82.252 ± 0.014°
• γ: 73.959 ± 0.01°
• Cell volume: 945.1 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No