Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234560
Preview
| Coordinates | 2234560.cif |
|---|---|
| Structure factors | 2234560.hkl |
| Original IUCr paper | HTML |
| Chemical name | <i>tert</i>-Butyl 6-amino-5-cyano-2-(2-methoxyethyl)nicotinate |
|---|---|
| Formula | C14 H19 N3 O3 |
| Calculated formula | C14 H19 N3 O3 |
| SMILES | COCCc1nc(N)c(cc1C(=O)OC(C)(C)C)C#N |
| Title of publication | <i>tert</i>-Butyl 6-amino-5-cyano-2-(2-methoxyethyl)nicotinate |
| Authors of publication | Chen, Yi-Ning; Zhao, Xing-Dong; Deng, Jie; Li, Qin-Geng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 5 |
| Pages of publication | o1375 |
| a | 10.1155 ± 0.0004 Å |
| b | 15.2482 ± 0.0005 Å |
| c | 19.4882 ± 0.0006 Å |
| α | 90° |
| β | 99.853 ± 0.003° |
| γ | 90° |
| Cell volume | 2961.58 ± 0.18 Å3 |
| Cell temperature | 129.9 K |
| Ambient diffraction temperature | 129.9 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0401 |
| Weighted residual factors for significantly intense reflections | 0.0919 |
| Weighted residual factors for all reflections included in the refinement | 0.1004 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.048 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181267 (current) | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/45. |
2234560.cif 2234560.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234560.cif 2234560.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234560.cif 2234560.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234560.cif 2234560.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234560.cif 2234560.hkl |
| 60031 | 2012-06-14 | cif/ Adding structures of 2234560 via cif-deposit CGI script. |
2234560.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.