Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157819
Preview
Coordinates | 7157819.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | 2-Bromobenzonitrile |
---|---|
Formula | C7 H4 Br N |
Calculated formula | C7 H4 Br N |
Title of publication | <i>meta</i>-Non-flat substituents: a novel molecular design to improve aqueous solubility in small molecule drug discovery. |
Authors of publication | Ichikawa, Yuki; Hiramatsu, Michiaki; Mita, Yusuke; Makishima, Makoto; Matsumoto, Yotaro; Masumoto, Yui; Muranaka, Atsuya; Uchiyama, Masanobu; Hashimoto, Yuichi; Ishikawa, Minoru |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2021 |
Journal volume | 19 |
Journal issue | 2 |
Pages of publication | 446 - 456 |
a | 3.891 ± 0.0002 Å |
b | 10.2919 ± 0.0004 Å |
c | 16.3686 ± 0.0007 Å |
α | 90° |
β | 94.963 ± 0.002° |
γ | 90° |
Cell volume | 653.04 ± 0.05 Å3 |
Cell temperature | 90 K |
Ambient diffraction temperature | 90 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 | 0.0448 |
Residual factor for significantly intense reflections | 0.0405 |
Weighted residual factors for significantly intense reflections | 0.1115 |
Weighted residual factors for all reflections included in the refinement | 0.1141 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.179 |
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/7157819.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.