Information card for entry 7222442

Structure parameters

• Formula: C22 H23 Cl N3 O
• Calculated formula: C22 H23 Cl N3 O
• SMILES: Clc1c2c(N3[C@@H]([C@]4(C(=NN(c5ccccc5)C4=O)CC)C2)CCC3)ccc1.Clc1c2c(N3[C@H]([C@@]4(C(=NN(c5ccccc5)C4=O)CC)C2)CCC3)ccc1
• Title of publication: Zinc Chloride Catalyzed Stereoselective Construction of Spiropyrazolone Tetrahydroquinolines via Tandem [1,5]-Hydride Shift/Cyclization Sequence
• Authors of publication: Wang, Baomin; Zhao, Tuan; Zhang, Huanrui; Cui, Longchen; Qu, Jingping
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 9.4578 ± 0.0005 Å
• b: 9.4805 ± 0.0005 Å
• c: 11.6473 ± 0.0006 Å
• α: 111.339 ± 0.003°
• β: 91.87 ± 0.003°
• γ: 99.568 ± 0.003°
• Cell volume: 954.28 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No