Information card for entry 2220716

Structure parameters

• Chemical name: Trimethyl 1-(2-methyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propane-1,2,3-tricarboxylate
• Formula: C24 H25 N O8 S
• Calculated formula: C24 H25 N O8 S
• SMILES: c1(c(c2c(cccc2)n1S(=O)(=O)c1ccccc1)[C@@H](C(=O)OC)[C@H](C(=O)OC)CC(=O)OC)C.c1(c(c2c(cccc2)n1S(=O)(=O)c1ccccc1)[C@H](C(=O)OC)[C@@H](C(=O)OC)CC(=O)OC)C
• Title of publication: Trimethyl 1-(2-methyl-1-phenylsulfonyl-1<i>H</i>-indol-3-yl)propane-1,2,3-tricarboxylate
• Authors of publication: Kavitha, T.; Thenmozhi, M.; Sureshbabu, Radhakrishnan; Mohanakrishnan, A. K.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 2
• Pages of publication: o264
• a: 11.0975 ± 0.0003 Å
• b: 9.8255 ± 0.0003 Å
• c: 22.0027 ± 0.0006 Å
• α: 90°
• β: 98.605 ± 0.002°
• γ: 90°
• Cell volume: 2372.13 ± 0.12 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0705
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1351
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes