Information card for entry 2215661

Structure parameters

• Chemical name: Tetramethyl-1-(4-chlorobenzyl)-3a,7a-dihydro-1<i>H</i>-indole-2,3,3a,4- tetracarboxylate
• Formula: C23 H22 Cl N O8
• Calculated formula: C23 H22 Cl N O8
• SMILES: Clc1ccc(CN2C(=C([C@]3(C(=CC=C[C@@H]23)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)cc1.Clc1ccc(CN2C(=C([C@@]3(C(=CC=C[C@H]23)C(=O)OC)C(=O)OC)C(=O)OC)C(=O)OC)cc1
• Title of publication: Tetramethyl-1-(4-chlorobenzyl)-3a,7a-dihydro-1<i>H</i>-indole-2,3,3a,4-tetracarboxylate
• Authors of publication: Lee, Chang Kiu; Kang, Youngjin; Jeon, Kiuook; Moon, Suk-Hee; Park, Ki-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4011
• a: 12.8844 ± 0.0008 Å
• b: 12.335 ± 0.0007 Å
• c: 15.3485 ± 0.0009 Å
• α: 90°
• β: 112.471 ± 0.001°
• γ: 90°
• Cell volume: 2254.1 ± 0.2 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 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: 0.0516
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes