Information card for entry 7228306

Structure parameters

• Common name: 3a
• Chemical name: Tetraethyl 2,2'-(2-(4-phenylquinazolin-2-yl)-1,3-phenylene)dimalonate
• Formula: C34 H34 N2 O8
• Calculated formula: C34 H34 N2 O8
• SMILES: n1c(c2ccccc2)c2ccccc2nc1c1c(cccc1C(C(=O)OCC)C(=O)OCC)C(C(=O)OCC)C(=O)OCC
• Title of publication: Rhodium-catalyzed malonation of 2-arylquinazolines with 2-diazomalonates: double C–H functionalization
• Authors of publication: Zhang, Zhipeng; Jiang, Xin; Deng, Zhihong; Wang, Heng; Huang, Jian; Peng, Yiyuan
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 44
• Pages of publication: 27603
• a: 8.2171 ± 0.0007 Å
• b: 23.4947 ± 0.0019 Å
• c: 16.1341 ± 0.0013 Å
• α: 90°
• β: 90.979 ± 0.001°
• γ: 90°
• Cell volume: 3114.4 ± 0.4 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: 0.0701
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1361
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No