Information card for entry 1566866

Structure parameters

• Formula: C27 H48 I N3 O P2
• Calculated formula: C27 H48 I N3 O P2
• SMILES: [I-].P1(O[C@H]2[C@@]3(C(C)([C@H](C2)CC3)C)C)N([P+](N1C(C)(C)C)(N[C@@H](c1ccccc1)C)C)C(C)(C)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: 11.7716 ± 0.0002 Å
• b: 15.9064 ± 0.0003 Å
• c: 16.4323 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3076.85 ± 0.1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.0628
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0672
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No