Information card for entry 2221310

Structure parameters

• Chemical name: <i>tert</i>-Butyl 3-[2,2-bis(ethoxycarbonyl)vinyl]-2-methyl-1<i>H</i>-indole-1-carboxylate
• Formula: C22 H27 N O6
• Calculated formula: C22 H27 N O6
• SMILES: CCOC(=O)C(=Cc1c2ccccc2n(c1C)C(=O)OC(C)(C)C)C(=O)OCC
• Title of publication: <i>tert</i>-Butyl 3-[2,2-bis(ethoxycarbonyl)vinyl]-2-methyl-1<i>H</i>-indole-1-carboxylate
• Authors of publication: Thenmozhi, M.; Kavitha, T.; Dhayalan, V.; Mohanakrishnan, A. K.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o825
• a: 9.1933 ± 0.0003 Å
• b: 21.8495 ± 0.0006 Å
• c: 10.7676 ± 0.0003 Å
• α: 90°
• β: 96.51 ± 0.002°
• γ: 90°
• Cell volume: 2148.93 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1337
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes