Information card for entry 7154724

Structure parameters

• Formula: C20 H19 Cl N2 O4
• Calculated formula: C20 H19 Cl N2 O4
• SMILES: Clc1ccc([C@@H]2C(=NN(C(=O)C2)c2ccc(OC)cc2)C(=O)OCC)cc1
• Title of publication: N-Heterocyclic carbene-catalyzed [3 + 3] cyclocondensation of bromoenals with hydrazones: highly enantioselective synthesis of dihydropyridazones.
• Authors of publication: Zhang, Chun-Lin; Wang, Dong-Ling; Chen, Kun-Quan; Ye, Song
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 46
• Pages of publication: 11255 - 11262
• a: 8.708 ± 0.004 Å
• b: 6.286 ± 0.003 Å
• c: 17.049 ± 0.008 Å
• α: 90°
• β: 92.583 ± 0.007°
• γ: 90°
• Cell volume: 932.3 ± 0.8 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 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: 0.0494
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1396
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No