Information card for entry 4036122

Structure parameters

• Formula: C25 H17 Br Cl N O3
• Calculated formula: C25 H17 Br Cl N O3
• SMILES: Brc1ccc(N2C3=CC(=O)OC3=C([C@H](O)[C@H]2c2ccc(Cl)cc2)c2ccccc2)cc1.Brc1ccc(N2C3=CC(=O)OC3=C([C@@H](O)[C@@H]2c2ccc(Cl)cc2)c2ccccc2)cc1
• Title of publication: Base-promoted transannulation of heterocyclic enamines and 2,3-epoxypropan-1-ones: regio- and stereoselective synthesis of fused pyridines and pyrroles.
• Authors of publication: Yang, Zheng; Hao, Wen-Juan; Xu, Hai-Wei; Wang, Shu-Liang; Jiang, Bo; Li, Guigen; Tu, Shu-Jiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2781 - 2789
• a: 9.146 ± 0.0008 Å
• b: 10.6429 ± 0.0009 Å
• c: 12.1101 ± 0.0011 Å
• α: 77.659 ± 0.001°
• β: 88.687 ± 0.002°
• γ: 67.853 ± 0.001°
• Cell volume: 1064.43 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0909
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No