Information card for entry 2240688

Structure parameters

• Chemical name: 3-(3,4,5-Trimethoxyphenyl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-carboxylic acid
• Formula: C21 H21 N O5
• Calculated formula: C21 H21 N O5
• SMILES: O(c1c(OC)cc([C@@H]2c3[nH]c4c(cccc4)c3C[C@H]2C(=O)O)cc1OC)C.O(c1c(OC)cc([C@H]2c3[nH]c4c(cccc4)c3C[C@@H]2C(=O)O)cc1OC)C
• Title of publication: Crystal structure of 3-(3,4,5-trimethoxyphenyl)-1,2,3,4-tetrahydrocyclopenta[<i>b</i>]indole-2-carboxylic acid
• Authors of publication: Fernandes, Daniara; de Simoni, Deborah; Rodrigues, Jr, Manoel T.; Santos, Marilia S.; Coelho, Fernando
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: o395 - o396
• a: 7.203 ± 0.001 Å
• b: 9.5844 ± 0.0012 Å
• c: 12.9957 ± 0.0017 Å
• α: 91.939 ± 0.005°
• β: 97.198 ± 0.006°
• γ: 91.716 ± 0.005°
• Cell volume: 889.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.1079
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes