Information card for entry 4031074

Structure parameters

• Formula: C19 H17 Br N2 O3
• Calculated formula: C19 H17 Br N2 O3
• SMILES: Brc1ccc(cc1)N1C(=O)C[C@@H](c2ccccc2)C(=N1)C(=O)OCC
• Title of publication: N-Heterocyclic Carbene-Catalyzed Oxidative Annulations of α,β-Unsaturated Aldehydes with Hydrazones: Selective Synthesis of Optically Active 4,5-Dihydropyridazin-3-ones and Pyridazin-3-ones.
• Authors of publication: Mao, Jian-Hui; Wang, Zi-Tian; Wang, Zhan-Yong; Cheng, Ying
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 12
• Pages of publication: 6350 - 6359
• a: 10.3611 ± 0.0012 Å
• b: 6.327 ± 0.0008 Å
• c: 14.2252 ± 0.0017 Å
• α: 90°
• β: 110.316 ± 0.0017°
• γ: 90°
• Cell volume: 874.52 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0529
• Weighted residual factors for all reflections included in the refinement: 0.0538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.855
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No