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Information card for entry 4028753
Preview
Coordinates | 4028753.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C23 H28 N3 O6 P |
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Calculated formula | C23 H28 N3 O6 P |
SMILES | P12(OC(=O)[C@@H](N1)Cc1ccccc1)(OC(=O)[C@@H](N2)Cc1ccccc1)OC(=O)N(CC)CC |
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 | 11.3068 ± 0.0003 Å |
b | 8.2583 ± 0.0003 Å |
c | 13.1949 ± 0.0004 Å |
α | 90° |
β | 101.098 ± 0.003° |
γ | 90° |
Cell volume | 1209.03 ± 0.07 Å3 |
Cell temperature | 291 ± 2 K |
Ambient diffraction temperature | 291.15 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 | 0.037 |
Residual factor for significantly intense reflections | 0.0349 |
Weighted residual factors for significantly intense reflections | 0.0915 |
Weighted residual factors for all reflections included in the refinement | 0.0945 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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