Information card for entry 1512325

Structure parameters

• Formula: C23 H28 Cl3 N5 O3 S
• Calculated formula: C23 H28 Cl3 N5 O3 S
• SMILES: S=C(N)N/N=C(CC(C(=N\Nc1ccc(OC)cc1)\C(=O)OCC)c1ccccc1)\C.ClC(Cl)Cl
• Title of publication: Catalytic Asymmetric Construction of Chiral Hydropyridazines via Conjugate Addition of N-Monosubstituted Hydrazones to Enones.
• Authors of publication: Wu, Wenbin; Yuan, Xiaoqian; Hu, Juan; Wu, Xinxin; Wei, Yuan; Liu, Zunwu; Lu, Junzhu; Ye, Jinxing
• Journal of publication: Organic letters
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 17
• Pages of publication: 4524 - 4527
• a: 7.9542 ± 0.0008 Å
• b: 9.0517 ± 0.0009 Å
• c: 20.6317 ± 0.0019 Å
• α: 97.089 ± 0.002°
• β: 93.196 ± 0.002°
• γ: 111.877 ± 0.002°
• Cell volume: 1359.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0816
• Residual factor for significantly intense reflections: 0.071
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No