Information card for entry 2008552

Structure parameters

• Common name: Indole
• Chemical name: Ethyl 1-2'-Cyanoethyl-3,5-Dimethyl-2-Indolecarboxylate
• Formula: C16 H18 N2 O2
• Calculated formula: C16 H18 N2 O2
• SMILES: n1(c(c(c2cc(ccc12)C)C)C(=O)OCC)CCC#N
• Title of publication: Ethyl 1-(2-cyanoethyl)-3,5-dimethyl-1<i>H</i>-indole-2-carboxylate
• Authors of publication: T. N. Chandrakantha; Puttaraja; M. K. Kokila; N. C. Shivaprakash
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 6
• Pages of publication: 990 - 992
• a: 5.925 ± 0.002 Å
• b: 8.321 ± 0.001 Å
• c: 16.126 ± 0.003 Å
• α: 103.41 ± 0.01°
• β: 98.85 ± 0.02°
• γ: 99.51 ± 0.02°
• Cell volume: 747.3 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 300 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: 0.0855
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.1824
• Weighted residual factors for significantly intense reflections: 0.1476
• Goodness-of-fit parameter for all reflections: 1.101
• Goodness-of-fit parameter for significantly intense reflections: 1.134
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No