Information card for entry 7240682

Structure parameters

• Formula: C33 H33 Cl N2 O4
• Calculated formula: C33 H33 Cl N2 O4
• SMILES: Clc1ccc(cc1)C1(CC1)C(=O)N(c1c(C)cccc1C)C(=O)C1Oc2c(C(=O)/C1=C\NC(C)(C)C)cccc2
• Title of publication: An acid-catalyzed 1,4-addition isocyanide-based multicomponent reaction in neat water
• Authors of publication: Lei, Jie; Li, Yong; Xu, Jia; Tang, Dian-Yong; Shao, Jing-Wei; Li, Hong-yu; Chen, Zhong-Zhu; Xu, Zhi-Gang
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 12
• Pages of publication: 3716 - 3720
• a: 10.3143 ± 0.0011 Å
• b: 13.9869 ± 0.0012 Å
• c: 20.0442 ± 0.0009 Å
• α: 90°
• β: 99.155 ± 0.018°
• γ: 90°
• Cell volume: 2854.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1463
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No