Information card for entry 1554411

Structure parameters

• Formula: C42 H38 Cl N5 O6
• Calculated formula: C42 H38 Cl N5 O6
• SMILES: c1cc(ccc1[C@@H]1[C@@H]2[C@H](N(c3ccccc3C)[C@H](c3ccccc3)C31C(=O)N(C(=O)N(C3=O)C)C)OC1=C([C@H]2c2ccccc2)C(=O)N(C)C(=O)N1C)Cl.c1cc(ccc1[C@H]1[C@H]2[C@@H](N(c3ccccc3C)[C@@H](c3ccccc3)C31C(=O)N(C(=O)N(C3=O)C)C)OC1=C([C@@H]2c2ccccc2)C(=O)N(C)C(=O)N1C)Cl
• Title of publication: Domino aza/oxa-hetero-Diels–Alder reaction for construction of novel spiro[pyrido[3′,2′:5,6]pyrano[2,3-d]pyrimidine-7,5′-pyrimidine]
• Authors of publication: Yang, Wen-Juan; Sun, Qiu; Sun, Jing; Yan, Chao-Guo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 2754
• a: 12.086 ± 0.003 Å
• b: 12.455 ± 0.003 Å
• c: 17.13 ± 0.004 Å
• α: 96.558 ± 0.009°
• β: 109.996 ± 0.008°
• γ: 107.812 ± 0.009°
• Cell volume: 2236.9 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2438
• Residual factor for significantly intense reflections: 0.1197
• Weighted residual factors for significantly intense reflections: 0.2511
• Weighted residual factors for all reflections included in the refinement: 0.3034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No