Information card for entry 4030316

Structure parameters

• Chemical name: (S)-2-(((3aR,7aR)-1,3-diisopropyl-2-oxidohexahydro-1H-benzo[d][1,3,2] diazaphosphol-2(3H)-yl)amino)-1-morhpolino-2-phenylethanone
• Formula: C24 H39 N4 O3 P
• Calculated formula: C24 H39 N4 O3 P
• SMILES: P1(=O)(N([C@@H]2CCCC[C@H]2N1C(C)C)C(C)C)N[C@@H](c1ccccc1)C(=O)N1CCOCC1
• Title of publication: Asymmetric Carbamoyl Anion Additions to Chiral N-Phosphonyl Imines via the GAP Chemistry Process and Stereoselectivity Enrichments.
• Authors of publication: Seifert, Cole W.; Pindi, Suresh; Li, Guigen
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 80
• Journal issue: 1
• Pages of publication: 447
• a: 9.2564 ± 0.0003 Å
• b: 11.0884 ± 0.0004 Å
• c: 11.8407 ± 0.0004 Å
• α: 90°
• β: 93.789 ± 0.0019°
• γ: 90°
• Cell volume: 1212.66 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0296
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No