Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1517798
Preview
Coordinates | 1517798.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C30 H25 Cl2 N3 O5 |
---|---|
Calculated formula | C30 H25 Cl2 N3 O5 |
SMILES | O=C1[C@@]2([C@H]3C(=O)N(C(=O)[C@H]3[C@]1(c1c2c2cccnc2c2ncccc12)C)c1c(OC)cccc1OC)C.ClCCl |
Title of publication | The CH-π Interactions of Methyl Ethers as a Model for Carbohydrate-N-Heteroarene Interactions. |
Authors of publication | Li, Ping; Parker, Trent M.; Hwang, Jungwun; Deng, Fengyuan; Smith, Mark D.; Pellechia, Perry J.; Sherrill, C. David; Shimizu, Ken D. |
Journal of publication | Organic letters |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 19 |
Pages of publication | 5064 - 5067 |
a | 9.067 ± 0.002 Å |
b | 12.47 ± 0.003 Å |
c | 13.647 ± 0.003 Å |
α | 63.737 ± 0.004° |
β | 85.712 ± 0.004° |
γ | 73.393 ± 0.004° |
Cell volume | 1323.6 ± 0.5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0552 |
Residual factor for significantly intense reflections | 0.0405 |
Weighted residual factors for significantly intense reflections | 0.0931 |
Weighted residual factors for all reflections included in the refinement | 0.1003 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
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/1517798.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.