Information card for entry 1540742

Structure parameters

• Formula: C24 H22 N2 O5
• Calculated formula: C24 H22 N2 O5
• SMILES: O=c1n(Cc2ccccc2)c(c(c2n1c1c(c2)cc(cc1)C(=O)OC)C(=O)OCC)C
• Title of publication: Rh(III)-Catalyzed [4 + 2] Annulation of Indoles with Diazo Compounds: Access to Pyrimido[1,6-a]indole-1(2H)-ones.
• Authors of publication: Chen, Xun; Hu, Xinwei; Bai, Siyi; Deng, Yuanfu; Jiang, Huanfeng; Zeng, Wei
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 2
• Pages of publication: 192 - 195
• a: 8.322 ± 0.006 Å
• b: 21.996 ± 0.016 Å
• c: 11.667 ± 0.009 Å
• α: 90°
• β: 107.208 ± 0.008°
• γ: 90°
• Cell volume: 2040 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0613
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.123
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No