Information card for entry 4035835

Structure parameters

• Formula: C20 H14 Cl2 N2 O
• Calculated formula: C20 H14 Cl2 N2 O
• SMILES: Clc1nc(Cl)nc2OC(=CC(c12)c1ccc(cc1)C)c1ccccc1
• Title of publication: One-Pot Cascade Heterocyclization of γ- and β-Ketomalononitriles to 2,4-Dichloro-Substituted Pyrano[2,3- d]pyrimidines and Furo[2,3- d]pyrimidines Mediated by Triphosgene and Triphenylphosphine Oxide.
• Authors of publication: Li, Zhen-Hua; Jiang, Zhi-Jiang; Shao, Qiao-Ling; Qin, Jin-Jing; Shu, Qiang-Feng; Lu, Wen-Hao; Su, Wei-Ke
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 12
• Pages of publication: 6423 - 6431
• a: 9.1373 ± 0.0005 Å
• b: 22.4412 ± 0.001 Å
• c: 17.6747 ± 0.001 Å
• α: 90°
• β: 103.855 ± 0.006°
• γ: 90°
• Cell volume: 3518.8 ± 0.3 ų
• Cell temperature: 297 K
• Ambient diffraction temperature: 297 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No