Information card for entry 2223059

Structure parameters

• Chemical name: Ethyl 2-acetoxymethyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carboxylate
• Formula: C20 H19 N O6 S
• Calculated formula: C20 H19 N O6 S
• SMILES: c1(ccccc1)S(=O)(=O)n1c2ccccc2c(c1COC(=O)C)C(=O)OCC
• Title of publication: Ethyl 2-acetoxymethyl-1-phenylsulfonyl-1<i>H</i>-indole-3-carboxylate
• Authors of publication: Gunasekaran, B.; Sureshbabu, Radhakrishnan; Mohanakrishnan, A. K.; Chakkaravarthi, G.; Manivannan, V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2069
• a: 18.9097 ± 0.0006 Å
• b: 7.9737 ± 0.0002 Å
• c: 24.7877 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3737.5 ± 0.18 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1275
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes