Information card for entry 4028749

Structure parameters

• Formula: C18 H18 Cl N2 O4 P
• Calculated formula: C18 H18 Cl N2 O4 P
• SMILES: ClP12(OC(=O)[C@@H](N1)Cc1ccccc1)OC(=O)[C@@H](N2)Cc1ccccc1
• 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: 8.7196 ± 0.0003 Å
• b: 12.0985 ± 0.0005 Å
• c: 18.3711 ± 0.0006 Å
• α: 99.33 ± 0.003°
• β: 95.904 ± 0.003°
• γ: 90.344 ± 0.003°
• Cell volume: 1901.75 ± 0.12 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1625
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No