Information card for entry 1534097

Structure parameters

• Formula: C27 H21 N O4
• Calculated formula: C27 H21 N O4
• SMILES: O=C(OCC)c1c2c(n3ccccc13)cc(c1c2cccc1)C(=O)c1ccc(OC)cc1
• Title of publication: Deformylative Intramolecular Hydroarylation: Synthesis of Benzo[e]pyrido[1,2-a]indoles.
• Authors of publication: Jung, Youngeun; Kim, Ikyon
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 18
• Pages of publication: 4600 - 4603
• a: 11.7836 ± 0.0012 Å
• b: 8.1908 ± 0.0007 Å
• c: 21.1196 ± 0.0019 Å
• α: 90°
• β: 92.216 ± 0.004°
• γ: 90°
• Cell volume: 2036.9 ± 0.3 ų
• Cell temperature: 99.9 K
• Ambient diffraction temperature: 99.9 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: 0.0479
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0961
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No