Information card for entry 1544522

Structure parameters

• Formula: C20 H18 N2 O4
• Calculated formula: C20 H18 N2 O4
• SMILES: O(C(=C1\NN=C(c2ccccc2)CC1)\C(=O)OC)C(=O)c1ccccc1
• Title of publication: Syntheses of Tetrahydropyridazine and Tetrahydro-1,2-diazepine Scaffolds through Cycloaddition Reactions of Azoalkenes with Enol Diazoacetates.
• Authors of publication: Deng, Yongming; Pei, Chao; Arman, Hadi; Dong, Kuiyong; Xu, Xinfang; Doyle, Michael P.
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 22
• Pages of publication: 5884 - 5887
• a: 35.35 ± 0.04 Å
• b: 5.606 ± 0.005 Å
• c: 21.4 ± 0.02 Å
• α: 90°
• β: 124.417 ± 0.012°
• γ: 90°
• Cell volume: 3498 ± 6 ų
• Cell temperature: 98 K
• Ambient diffraction temperature: 98 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1129
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No