Information card for entry 2204116

Structure parameters

• Chemical name: N-{3-Isopropoxy-4-methoxy-2-[(E)-1-propenyl]benzyl}(phenyl)methanesulfonamide
• Formula: C21 H27 N O4 S
• Calculated formula: C21 H27 N O4 S
• SMILES: S(=O)(=O)(NCc1c(c(OC(C)C)c(OC)cc1)/C=C/C)Cc1ccccc1
• Title of publication: <i>N</i>-{3-Isopropoxy-4-methoxy-2-[(<i>E</i>)-1-propenyl]benzyl}(phenyl)methanesulfonamide
• Authors of publication: Otterlo, Willem A. L. van; Panayides, Jenny-Lee; Fernandes, Manuel A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: o1586 - o1588
• a: 13.659 ± 0.002 Å
• b: 16.16 ± 0.002 Å
• c: 9.5621 ± 0.0014 Å
• α: 90°
• β: 102.561 ± 0.003°
• γ: 90°
• Cell volume: 2060.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0632
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes