Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231235
Preview
| Coordinates | 2231235.cif |
|---|---|
| Structure factors | 2231235.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3,8-Dimethylquinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione |
|---|---|
| Formula | C10 H10 N2 O2 |
| Calculated formula | C10 H10 N2 O2 |
| SMILES | c12c(cccc1C(=O)N(C(=O)N2)C)C |
| Title of publication | 3,8-Dimethylquinazoline-2,4(1<i>H</i>,3<i>H</i>)-dione |
| Authors of publication | Qin, Wei-Yan; Liu, Bo; Duan, Cong-Wen; Yin, Qing-Xiu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 8 |
| Pages of publication | o1927 |
| a | 8.3604 ± 0.0017 Å |
| b | 4.8599 ± 0.001 Å |
| c | 22.288 ± 0.005 Å |
| α | 90° |
| β | 92.09 ± 0.03° |
| γ | 90° |
| Cell volume | 905 ± 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 | 0.0577 |
| Residual factor for significantly intense reflections | 0.0429 |
| Weighted residual factors for significantly intense reflections | 0.1346 |
| Weighted residual factors for all reflections included in the refinement | 0.1429 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
| 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. |
2231235.cif 2231235.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. |
2231235.cif 2231235.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. |
2231235.cif 2231235.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231235.cif 2231235.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. | 2231235.cif 2231235.hkl |
| 27511 | 2011-10-06 | hkl/ Committing assigned Fobs data for the recently deposited coordinates from IUCr journals. |
2231235.cif 2231235.hkl |
| 27149 | 2011-09-29 | ../uploads/cif-deposit/cod/cif Adding structures of 2231235 via cif-deposit CGI script. |
2231235.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.