Information card for entry 4034293

Structure parameters

• Formula: C25 H18 Cl2 N2 O2
• Calculated formula: C25 H18 Cl2 N2 O2
• SMILES: ClCCl.O1C2=C(C(=O)c3c1cccc3)C=C(N1[C@H]([C@H]2c2ccccc2)C=CC=C1)C#N.ClCCl.O1C2=C(C(=O)c3c1cccc3)C=C(N1[C@@H]([C@@H]2c2ccccc2)C=CC=C1)C#N
• Title of publication: Base-Promoted Cascade Reactions of 3-(1-Alkynyl)chromones with Pyridinium Ylides to Chromeno[2,3- d]azepine Derivatives.
• Authors of publication: Zhang, Yu-Fang; Duan, Wen-Di; Chen, Jingjing; Hu, Youhong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 7
• Pages of publication: 4467 - 4472
• a: 8.3323 ± 0.0018 Å
• b: 10.241 ± 0.002 Å
• c: 13.709 ± 0.003 Å
• α: 106.973 ± 0.005°
• β: 99.53 ± 0.005°
• γ: 100.043 ± 0.005°
• Cell volume: 1072.2 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.1154
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1675
• Weighted residual factors for all reflections included in the refinement: 0.2112
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No