Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028751
Preview
Coordinates | 4028751.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C21 H32 N3 O6 P |
---|---|
Calculated formula | C21 H32 N3 O6 P |
SMILES | P12(OC(=O)N(Cc3ccccc3)C(C)C)(OC(=O)[C@@H](N1)C(C)C)OC(=O)[C@@H](N2)C(C)C |
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 | 20.014 ± 0.004 Å |
b | 6.1055 ± 0.0012 Å |
c | 20.653 ± 0.004 Å |
α | 90° |
β | 101.36 ± 0.03° |
γ | 90° |
Cell volume | 2474.3 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.1079 |
Residual factor for significantly intense reflections | 0.0821 |
Weighted residual factors for significantly intense reflections | 0.1732 |
Weighted residual factors for all reflections included in the refinement | 0.1898 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.133 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4028751.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.