Information card for entry 1554369

Structure parameters

• Formula: C43 H37 Cl3 N2 O2
• Calculated formula: C43 H37 Cl3 N2 O2
• SMILES: Clc1ccc(C(O)(c2[nH]c3c(c2[C@@H](C2=C(NCc4ccccc4)CC(CC2=O)(C)C)c2ccc(Cl)cc2)cccc3)c2ccc(Cl)cc2)cc1
• Title of publication: Catalytic enantioselective and regioselective substitution of 2,3-indolyldimethanols with enaminones
• Authors of publication: Lu, Yi-Nan; Ma, Chun; Lan, Jin-Ping; Zhu, Caiqiang; Mao, Yu-Jia; Mei, Guang-Jian; Zhang, Shu; Shi, Feng
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 18
• Pages of publication: 2657
• a: 10.757 ± 0.009 Å
• b: 12.558 ± 0.01 Å
• c: 14.389 ± 0.012 Å
• α: 90°
• β: 99.306 ± 0.01°
• γ: 90°
• Cell volume: 1918 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 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: 0.1189
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1372
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No