Information card for entry 7213224

Structure parameters

• Chemical name: Dimethyl N-(phenylmethyl)-N-[2'-phenyl-2'-(p-nitrobenzoyloxy)ethyl] (amino)(phenyl)methylphosphonate
• Formula: C31 H31 N2 O7 P
• Calculated formula: C31 H31 N2 O7 P
• SMILES: P(=O)(OC)(OC)[C@@H](N(C[C@@H](OC(=O)c1ccc(N(=O)=O)cc1)c1ccccc1)Cc1ccccc1)c1ccccc1.P(=O)(OC)(OC)[C@H](N(C[C@H](OC(=O)c1ccc(N(=O)=O)cc1)c1ccccc1)Cc1ccccc1)c1ccccc1
• Title of publication: Unusual reactivity of cis-2-benzoyl-1-benzyl-3-phenylaziridine with P-nucleophiles—ring opening vs. the Abramov reaction
• Authors of publication: Wróblewski, Andrzej E.; Maniukiewicz, Waldemar; Karolczak, Wiesława
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2000
• Journal issue: 9
• Pages of publication: 1433
• a: 9.479 ± 0.002 Å
• b: 10.342 ± 0.001 Å
• c: 15.374 ± 0.002 Å
• α: 94.17 ± 0.01°
• β: 99.43 ± 0.02°
• γ: 91.32 ± 0.02°
• Cell volume: 1481.9 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1736
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No