Information card for entry 7154641

Structure parameters

• Formula: C15 H21 F3 N O4 P
• Calculated formula: C15 H21 F3 N O4 P
• SMILES: [C@@H](O)(P(=O)(OCC)OCC)[C@H]1[C@@H](C(F)(F)F)N1Cc1ccccc1.[C@H](O)(P(=O)(OCC)OCC)[C@@H]1[C@H](C(F)(F)F)N1Cc1ccccc1
• Title of publication: Synthesis of trifluoromethyl γ-aminophosphonates by nucleophilic aziridine ring opening.
• Authors of publication: Cytlak, T.; Saweliew, M.; Kubicki, M.; Koroniak, H.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 39
• Pages of publication: 10050 - 10059
• a: 16.654 ± 0.004 Å
• b: 5.0589 ± 0.0013 Å
• c: 21.395 ± 0.006 Å
• α: 90°
• β: 94.15 ± 0.02°
• γ: 90°
• Cell volume: 1797.8 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.2337
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1727
• Weighted residual factors for all reflections included in the refinement: 0.2214
• Goodness-of-fit parameter for all reflections included in the refinement: 0.882
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No