Information card for entry 7117929

Structure parameters

• Formula: C19 H19 Br N2 O2
• Calculated formula: C19 H19 Br N2 O2
• SMILES: Brc1ccc(cc1)C1=NN([C@@H](CC1)OCC)C(=O)c1ccccc1
• Title of publication: The catalytic asymmetric synthesis of tetrahydropyridazines via inverse electron-demand aza-Diels-Alder reaction of enol ethers with azoalkenes
• Authors of publication: Liang Wei; Chun-Jiang Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 15374
• a: 5.5598 ± 0.0009 Å
• b: 16.478 ± 0.003 Å
• c: 19.769 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1811.1 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0831
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1111
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No