Information card for entry 4120948

Structure parameters

• Formula: C49.5 H53 Cl N8 O P
• Calculated formula: C49.5 H53 Cl N8 O P
• SMILES: [Cl-].[P+]12(N[C@H]([C@@H](N3C(N(Cc4ccccc4)CC3)=N1)c1ccccc1)c1ccccc1)N=C1N([C@H]([C@@H](N2)c2ccccc2)c2ccccc2)CCN1Cc1ccccc1.OCCC.O
• Title of publication: Development of a Chiral Bis(guanidino)iminophosphorane as an Uncharged Organosuperbase for the Enantioselective Amination of Ketones
• Authors of publication: Tadahiro Takeda; Masahiro Terada
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 15306 - 15309
• a: 18.3361 ± 0.0004 Å
• b: 10.44041 ± 0.00019 Å
• c: 23.7115 ± 0.0005 Å
• α: 90°
• β: 95.4604 ± 0.0011°
• γ: 90°
• Cell volume: 4518.65 ± 0.16 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 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 significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.2232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No