Information card for entry 1566867

Structure parameters

• Formula: C23 H48 I N3 O P2
• Calculated formula: C23 H48 I N3 O P2
• SMILES: [I-].[P+]1(N(P(O[C@@H]2C[C@H]3C([C@@]2(CC3)C)(C)C)N1C(C)(C)C)C(C)(C)C)(N[C@H](C)CC)C
• Title of publication: A chiral phosphazane reagent strategy for the determination of enantiomeric excess of amines
• Authors of publication: Peel, Andrew J.; Terzopoulos, Alexandros; Jethwa, Rajesh B.; Choudhury, Dipanjana; Niu, Hao-Che; Bond, Andrew D.; Slaughter, Jonathan; Wright, Dominic S.
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 14.3333 ± 0.0007 Å
• b: 11.7334 ± 0.0005 Å
• c: 18.0008 ± 0.0008 Å
• α: 90°
• β: 97.111 ± 0.002°
• γ: 90°
• Cell volume: 3004.1 ± 0.2 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.2081
• Weighted residual factors for all reflections included in the refinement: 0.2129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No