Information card for entry 7241624

Structure parameters

• Formula: C33 H36 Cl N3 O6
• Calculated formula: C33 H36 Cl N3 O6
• SMILES: Clc1ccc(C[C@@]2(N(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)C(=O)N(C(=O)c3c2cccc3)Cc2ccccc2)cc1
• Title of publication: Enantioselective amination of 4-alkylisoquinoline-1,3(2H,4H)-dione derivatives
• Authors of publication: Cheng, Cheng; Li, Ying-Xian; Jia, Xue-Min; Zhang, Ji-Quan; Zhao, Yong-Long; Feng, Wei; Tang, Lei; Yang, Yuan-Yong
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 70
• Pages of publication: 42912 - 42915
• a: 10.7532 ± 0.0004 Å
• b: 22.6105 ± 0.0009 Å
• c: 13.3665 ± 0.0006 Å
• α: 90°
• β: 93.588 ± 0.004°
• γ: 90°
• Cell volume: 3243.5 ± 0.2 ų
• Cell temperature: 100 ± 0.11 K
• Ambient diffraction temperature: 100 ± 0.11 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: 0.0785
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.2168
• Weighted residual factors for all reflections included in the refinement: 0.2191
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No