Information card for entry 4513622

Structure parameters

• Formula: C37 H39 N5 O8
• Calculated formula: C37 H39 N5 O8
• SMILES: COC(=O)c1cc2c(cc1)N(C(c1c3c(c(c4ccccc4)n21)C(=O)N(C(=O)N3C)C)c1ccc(cc1)N(=O)=O)CC(C)C.CCOC(=O)C
• Title of publication: Skeletally Diverse Synthesis of Innovative [2,1-c]-1,4-Oxazepine and [1,4]-Quinoxaline Systems.
• Authors of publication: Lee, Chia-Hsin; Wu, Wen-Chun; Dangate, Prasad S.; Shen, Li-Ching; Chung, Wen-Sheng; Sun, Chung-Ming
• Journal of publication: ACS combinatorial science
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 623 - 630
• a: 8.1145 ± 0.0012 Å
• b: 14.457 ± 0.002 Å
• c: 15.454 ± 0.003 Å
• α: 69.4 ± 0.004°
• β: 79.555 ± 0.004°
• γ: 83.787 ± 0.004°
• Cell volume: 1666.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1073
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No