Information card for entry 7108783

Structure parameters

• Formula: C19 H19 Cl F3 N2 O5 P
• Calculated formula: C19 H19 Cl F3 N2 O5 P
• SMILES: Clc1cc2[C@](P(=O)(OC)OC)(NC(=O)N(c2cc1)Cc1ccc(OC)cc1)C(F)(F)F
• Title of publication: Quinine-thiourea catalyzed enantioselective hydrophosphonylation of trifluoromethyl 2(1H)-quinazolinones
• Authors of publication: Hexin Xie; Aiguo Song; Xinshuai Zhang; Xiaobei Chen; Hao Li; Chunquan Sheng; Wei Wang
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 49
• Pages of publication: 928
• a: 9.6899 ± 0.001 Å
• b: 10.8171 ± 0.0012 Å
• c: 19.58 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2052.3 ± 0.4 ų
• Cell temperature: 228 ± 2 K
• Ambient diffraction temperature: 228 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No