Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2236022
Preview
| Coordinates | 2236022.cif |
|---|---|
| Structure factors | 2236022.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 2-{[(Pyrazin-2-yl)amino]methyl}phenol |
|---|---|
| Formula | C11 H11 N3 O |
| Calculated formula | C11 H11 N3 O |
| SMILES | Oc1c(CNc2nccnc2)cccc1 |
| Title of publication | 2-{[(Pyrazin-2-yl)amino]methyl}phenol |
| Authors of publication | Gao, Shan; Ng, Seik Weng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2472 |
| a | 9.7021 ± 0.0014 Å |
| b | 13.0937 ± 0.0017 Å |
| c | 7.8806 ± 0.0013 Å |
| α | 90° |
| β | 95.746 ± 0.005° |
| γ | 90° |
| Cell volume | 996.1 ± 0.3 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.1331 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.138 |
| Weighted residual factors for all reflections included in the refinement | 0.1912 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2236022.cif 2236022.hkl |
| 181282 | 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 2/23/60. |
2236022.cif 2236022.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. |
2236022.cif 2236022.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236022.cif 2236022.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. | 2236022.cif 2236022.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2236022.cif 2236022.hkl |
| 66110 | 2012-09-06 | cif/ Adding structures of 2236022 via cif-deposit CGI script. |
2236022.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.