Information card for entry 7207694

Structure parameters

• Formula: C23 H28 Cl N3 O2
• Calculated formula: C23 H28 Cl N3 O2
• SMILES: Clc1ccc(c2c3c(nc4NC5(NC(=O)c24)CCCCC5)CCCC3)cc1.OC
• Title of publication: Microwave-assisted synthesis of 2,3-dihydropyrido[2,3-d]pyrimidin-4(1H)-ones catalyzed by DBU in aqueous medium
• Authors of publication: Yang, Liupan; Shi, Daxin; Chen, Shu; Chai, Hongxin; Huang, Danfei; Zhang, Qi; Li, Jiarong
• Journal of publication: Green Chemistry
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 4
• Pages of publication: 945
• a: 8.355 ± 0.002 Å
• b: 10.746 ± 0.003 Å
• c: 12.843 ± 0.004 Å
• α: 98.611 ± 0.002°
• β: 99.924 ± 0.003°
• γ: 110.707 ± 0.003°
• Cell volume: 1034.3 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0662
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No