Information card for entry 2242617

Structure parameters

• Chemical name: (2<i>S</i>,4<i>S</i>,5<i>R</i>)-2-[Bis(2-chloroethyl)amino]-3,4-dimethyl-5-phenyl-1,3,2-oxazaphospholidin-2-one
• Formula: C14 H21 Cl2 N2 O2 P
• Calculated formula: C14 H21 Cl2 N2 O2 P
• SMILES: ClCCN([P@]1(=O)O[C@@H]([C@@H](N1C)C)c1ccccc1)CCCl
• Title of publication: Crystal structures of chiral 2-[bis(2-chloroethyl)amino]-1,3,2-oxazaphospholidin-2-one derivatives for the absolute configuration at phosphorus
• Authors of publication: Rohde Jr, Laurence N.; Zeller, Matthias; Jackson, John A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 9
• Pages of publication: 1330 - 1335
• a: 10.6894 ± 0.0006 Å
• b: 11.1623 ± 0.0006 Å
• c: 14.0025 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1670.75 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes