Information card for entry 7115862

Structure parameters

• Formula: C26 H26 N2 O5
• Calculated formula: C26 H26 N2 O5
• SMILES: O=C1N2C(=C(CC1)C(=O)c1ccccc1)NC(=C(C2c1ccc(OC)cc1)C(=O)OCC)C
• Title of publication: A domino desulfurative coupling-acylation-hydration-Michael addition process for the synthesis of polysubstituted tetrahydro-4H-pyrido[1,2-a]pyrimidines
• Authors of publication: Zhong-Fei Yan; Zheng-Jun Quan; Yu-Xia Da; Zhang Zhang; Xi-Cun Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 13555
• a: 8.2925 ± 0.0004 Å
• b: 16.1905 ± 0.0012 Å
• c: 18.3113 ± 0.0017 Å
• α: 102.701 ± 0.007°
• β: 100.959 ± 0.006°
• γ: 97.914 ± 0.005°
• Cell volume: 2312.9 ± 0.3 ų
• Cell temperature: 296.54 ± 0.1 K
• Ambient diffraction temperature: 296.54 ± 0.1 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: 0.1097
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No