Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4028657
Preview
Coordinates | 4028657.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H13 O P |
---|---|
Calculated formula | C14 H13 O P |
SMILES | [P@]1(=O)(c2c(CC1)cccc2)c1ccccc1 |
Title of publication | Synthesis of 2,3-Dihydro-1-phenylbenzo[b]phosphole (1-Phenylphosphindane) and Its Use as a Mechanistic Test in the Asymmetric Appel Reaction: Decisive Evidence against Involvement of Pseudorotation in the Stereoselecting Step |
Authors of publication | Damien J. Carr; Jaya Satyanarayana Kudavalli; Katherine S. Dunne; Helge Müller-Bunz; Declan G. Gilheany |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 10500 - 10505 |
a | 8.3822 ± 0.0002 Å |
b | 10.6016 ± 0.0002 Å |
c | 12.8429 ± 0.0003 Å |
α | 90° |
β | 90.375 ± 0.002° |
γ | 90° |
Cell volume | 1141.26 ± 0.04 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0344 |
Residual factor for significantly intense reflections | 0.0314 |
Weighted residual factors for significantly intense reflections | 0.068 |
Weighted residual factors for all reflections included in the refinement | 0.0704 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
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/4028657.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.