Information card for entry 7247938

Structure parameters

• Formula: C28.66667 H21 Cl N2 O3.33333
• Calculated formula: C28.6667 H21 Cl N2 O3.33333
• SMILES: Clc1ccc([C@]2(NC(=O)c3c2cccc3)c2c3n(c4c(cccc4)cc3)cc2C(=O)OC)cc1.OCC
• Title of publication: Enantioselective synthesis of α-tetrasubstituted (1-indolizinyl) (diaryl)-methanamines via chiral phosphoric acid catalysis
• Authors of publication: Zhong, Jialing; Pan, Rihuang; Lin, Xufeng
• Journal of publication: RSC Advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 1106 - 1113
• a: 24.5506 ± 0.0014 Å
• b: 14.4941 ± 0.0004 Å
• c: 24.966 ± 0.0013 Å
• α: 90°
• β: 125.773 ± 0.008°
• γ: 90°
• Cell volume: 7207.8 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1289
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No