Information card for entry 7102350

Structure parameters

• Formula: C28 H21 Cl N O3 P
• Calculated formula: C28 H21 Cl N O3 P
• SMILES: Clc1c([C@@H](P(=O)(c2cccc3ccccc23)c2cccc3ccccc23)CN(=O)=O)cccc1
• Title of publication: Bicyclic guanidine-catalyzed enantioselective phospha-Michael reaction: synthesis of chiral beta-aminophosphine oxides and beta-aminophosphines.
• Authors of publication: Fu, Xiao; Jiang, Zhiyong; Tan, Choon-Hong
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 47
• Pages of publication: 5058 - 5060
• a: 8.8819 ± 0.0009 Å
• b: 7.7118 ± 0.0008 Å
• c: 17.3991 ± 0.0018 Å
• α: 90°
• β: 98.307 ± 0.002°
• γ: 90°
• Cell volume: 1179.3 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No