Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231244
Preview
| Coordinates | 2231244.cif |
|---|---|
| Structure factors | 2231244.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 1,3-Diallyl-6-bromo-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-2(3<i>H</i>)-one |
|---|---|
| Formula | C12 H12 Br N3 O |
| Calculated formula | C12 H12 Br N3 O |
| SMILES | Brc1cnc2N(C(=O)N(c2c1)CC=C)CC=C |
| Title of publication | 1,3-Diallyl-6-bromo-1<i>H</i>-imidazo[4,5-<i>b</i>]pyridin-2(3<i>H</i>)-one |
| Authors of publication | Dahmani, Siham; Kandri Rodi, Youssef; Luis, Santiago V.; Bolte, Michael; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1986 |
| a | 5.411 ± 0.0003 Å |
| b | 25.4205 ± 0.0012 Å |
| c | 9.317 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1281.56 ± 0.11 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0531 |
| Residual factor for significantly intense reflections | 0.0356 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.0999 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| 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. |
2231244.cif 2231244.hkl |
| 181234 | 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 2/23/12. |
2231244.cif 2231244.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2231244.cif 2231244.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231244.cif 2231244.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. | 2231244.cif 2231244.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231244.cif 2231244.hkl |
| 27158 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231244 via cif-deposit CGI script. |
2231244.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.