Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4037575
Preview
Coordinates | 4037575.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H21 N O |
---|---|
Calculated formula | C31 H21 N O |
SMILES | c1ccccc1C(=O)c1c(c2ccccc2)c(C#N)c2ccccc2c1Cc1ccccc1 |
Title of publication | Synthesis of 1-Cyano-3-acylnaphthalenes via Formal [4+2] Benzannulation of 2-(2-Alkynylphenyl)acetonitriles and Alkynones. |
Authors of publication | Chen, Lu-Lu; Zhang, Jing-Wen; Yang, Wan-Wan; Fu, Ji-Ya; Zhu, Jun-Yan; Wang, Yan-Bo |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2019 |
Journal volume | 84 |
Journal issue | 12 |
Pages of publication | 8090 - 8099 |
a | 15.5288 ± 0.0004 Å |
b | 15.8554 ± 0.0004 Å |
c | 9.4331 ± 0.0003 Å |
α | 90° |
β | 101.848 ± 0.003° |
γ | 90° |
Cell volume | 2273.09 ± 0.11 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0656 |
Residual factor for significantly intense reflections | 0.0498 |
Weighted residual factors for significantly intense reflections | 0.1284 |
Weighted residual factors for all reflections included in the refinement | 0.144 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.041 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
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/4037575.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.