Information card for entry 4028748

Structure parameters

• Formula: C10 H18 Cl N2 O4 P
• Calculated formula: C10 H18 Cl N2 O4 P
• SMILES: P12(N[C@H](C(=O)O2)C(C)C)(N[C@H](C(=O)O1)C(C)C)Cl
• Title of publication: Unexpected Insertion of CO2 into the Pentacoordinate P-N Bond: Atherton-Todd-Type Reaction of Hydrospirophosphorane with Amines
• Authors of publication: Shuxia Cao; Peng Gao; Yanchun Guo; Huamin Zhao; Jun Wang; Yifan Liu; Yufen Zhao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 11283 - 11293
• a: 8.2039 ± 0.0012 Å
• b: 8.2039 ± 0.0012 Å
• c: 21.191 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1426.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No