Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2232817
Preview
| Coordinates | 2232817.cif |
|---|---|
| Structure factors | 2232817.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 4-{4-[(4-Oxoquinazolin-3-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}butyl acetate |
|---|---|
| Formula | C17 H19 N5 O3 |
| Calculated formula | C17 H19 N5 O3 |
| SMILES | c1(=O)c2ccccc2ncn1Cc1cn(CCCCOC(=O)C)nn1 |
| Title of publication | 4-{4-[(4-Oxoquinazolin-3-yl)methyl]-1<i>H</i>-1,2,3-triazol-1-yl}butyl acetate |
| Authors of publication | Ouahrouch, Abdelaaziz; Taourirte, Moha; Lazrek, Hassan B.; El Azhari, Mohamed; Saadi, Mohamed; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 12 |
| Pages of publication | o3191 |
| a | 10.2546 ± 0.0004 Å |
| b | 8.7643 ± 0.0003 Å |
| c | 37.5434 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3374.2 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0629 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1223 |
| Weighted residual factors for all reflections included in the refinement | 0.1326 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| 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. |
2232817.cif 2232817.hkl |
| 181250 | 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 2/23/28. |
2232817.cif 2232817.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2232817.cif 2232817.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232817.cif 2232817.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. | 2232817.cif 2232817.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232817.cif 2232817.hkl |
| 31696 | 2012-01-02 | ../uploads/cif-deposit/cod/cif Adding structures of 2232817 via cif-deposit CGI script. |
2232817.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.