Information card for entry 2220447

Structure parameters

• Chemical name: Diethyl 2-[(2-benzyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)methylene]malonate
• Formula: C29 H27 N O6 S
• Calculated formula: C29 H27 N O6 S
• SMILES: c1(c(c2c(cccc2)n1S(=O)(=O)c1ccccc1)C=C(C(=O)OCC)C(=O)OCC)Cc1ccccc1
• Title of publication: Diethyl 2-[(2-benzyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)methylene]malonate
• Authors of publication: Kavitha, T.; Thenmozhi, M.; Dhayalan, V.; Mohanakrishnan, A. K.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o12
• a: 10.828 ± 0.0009 Å
• b: 13.7762 ± 0.0011 Å
• c: 17.6832 ± 0.0016 Å
• α: 90°
• β: 91.341 ± 0.004°
• γ: 90°
• Cell volume: 2637.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes