Information card for entry 1505890

Structure parameters

• Common name: tisphosphoramide 1d
• Formula: C51 H54 N3 O4 P
• Calculated formula: C51 H54 N3 O4 P
• SMILES: P(=O)(N1[C@@H](C(O)(c2ccccc2)c2ccccc2)CCC1)(N1[C@@H](C(O)(c2ccccc2)c2ccccc2)CCC1)N1[C@@H](C(O)(c2ccccc2)c2ccccc2)CCC1
• Title of publication: Structurally well-defined, recoverable C3-symmetric tris(beta-hydroxy phosphoramide)-catalyzed enantioselective borane reduction of ketones.
• Authors of publication: Du, Da-Ming; Fang, Tao; Xu, Jiaxi; Zhang, Shi-Wei
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 7
• Pages of publication: 1327 - 1330
• a: 16.645 ± 0.002 Å
• b: 16.645 ± 0.002 Å
• c: 9.0395 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2168.9 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 173
• Hermann-Mauguin space group symbol: P 63
• Hall space group symbol: P 6c
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 0.798
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No