Information card for entry 2210988

Structure parameters

• Chemical name: 1- Carbethoxy-7-formylindole
• Formula: C12 H11 N O3
• Calculated formula: C12 H11 N O3
• SMILES: O=C(OCC)n1ccc2cccc(c12)C=O
• Title of publication: Ethyl 7-formyl-1<i>H</i>-indole-1-carboxylate
• Authors of publication: Senthil Kumar, G.; Chinnakali, K.; Balamurugan, R.; Mohanakrishnan, A.K.; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o4909 - o4910
• a: 7.6525 ± 0.0002 Å
• b: 19.2946 ± 0.0006 Å
• c: 8.0851 ± 0.0002 Å
• α: 90°
• β: 115.547 ± 0.001°
• γ: 90°
• Cell volume: 1077.07 ± 0.05 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: 0.1433
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1899
• 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: No
• Has Fobs: Yes