Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4030201
Preview
Coordinates | 4030201.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C17 H11 Cl N2 |
---|---|
Calculated formula | C17 H11 Cl N2 |
SMILES | c1(ccc(cc1)c1cccc2c1nc1ccccn21)Cl |
Title of publication | Substituent electronic effects govern direct intramolecular C-N cyclization of N-(Biphenyl)pyridin-2-amines induced by hypervalent iodine(III) reagents. |
Authors of publication | Chu, Jean-Ho; Hsu, Wen-Ting; Wu, Yi-Hua; Chiang, Meng-Fan; Hsu, Nan-Hai; Huang, Hao-Ping; Wu, Ming-Jung |
Journal of publication | The Journal of organic chemistry |
Year of publication | 2014 |
Journal volume | 79 |
Journal issue | 23 |
Pages of publication | 11395 - 11408 |
a | 3.8405 ± 0.0002 Å |
b | 16.0573 ± 0.0009 Å |
c | 25.5787 ± 0.0012 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1577.39 ± 0.14 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0473 |
Residual factor for significantly intense reflections | 0.0407 |
Weighted residual factors for significantly intense reflections | 0.1086 |
Weighted residual factors for all reflections included in the refinement | 0.1118 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
178481 (current) | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/02. |
4030201.cif |
131388 | 2015-02-07 | cif/ Updating files of 4030200, 4030201 Original log message: Adding full bibliography for 4030200--4030201.cif. |
4030201.cif |
127705 | 2014-11-21 | cif/ Adding structures of 4030201 via cif-deposit CGI script. |
4030201.cif |
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.