Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026739
Preview
Coordinates | 4026739.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (7'RS,8a'SR)-7'-Benzoyl-2',3',7',8a'-tetraphenylspiro[fluorene-9,8'- pyrrolo[2,1-b][1,3]oxazine]-4',6'(7'H,8a'H)-dione |
---|---|
Formula | C51 H35 Cl2 N O4 |
Calculated formula | C51 H35 Cl2 N O4 |
SMILES | O=C1N2[C@](OC(=C1c1ccccc1)c1ccccc1)(C1([C@@](C2=O)(c2ccccc2)C(=O)c2ccccc2)c2ccccc2c2ccccc12)c1ccccc1.ClCCl.O=C1N2[C@@](OC(=C1c1ccccc1)c1ccccc1)(C1([C@](C2=O)(c2ccccc2)C(=O)c2ccccc2)c2ccccc2c2ccccc12)c1ccccc1.ClCCl |
Title of publication | Nonconcerted Cycloaddition of 2H-Azirines to Acylketenes: A Route to N-Bridgehead Heterocycles |
Authors of publication | Alexander F. Khlebnikov; Mikhail S. Novikov; Viktoriia V. Pakalnis; Dmitry S. Yufit |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2011 |
Journal volume | 76 |
Pages of publication | 9344 - 9352 |
a | 14.3216 ± 0.0005 Å |
b | 14.1401 ± 0.0005 Å |
c | 20.2005 ± 0.0007 Å |
α | 90° |
β | 93.068 ± 0.01° |
γ | 90° |
Cell volume | 4084.9 ± 0.3 Å3 |
Cell temperature | 120 K |
Ambient diffraction temperature | 120 K |
Number of distinct elements | 5 |
Space group number | 9 |
Hermann-Mauguin space group symbol | C 1 c 1 |
Hall space group symbol | C -2yc |
Residual factor for all reflections | 0.0843 |
Residual factor for significantly intense reflections | 0.0529 |
Weighted residual factors for significantly intense reflections | 0.12 |
Weighted residual factors for all reflections included in the refinement | 0.1322 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Diffraction radiation X-ray symbol | K-L~3~ |
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/4026739.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.