Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2231590
Preview
| Coordinates | 2231590.cif |
|---|---|
| Structure factors | 2231590.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)phenol |
|---|---|
| Formula | C20 H15 N3 O |
| Calculated formula | C20 H15 N3 O |
| SMILES | Oc1ccccc1C1Nc2ccccc2c2n1c1ccccc1n2 |
| Title of publication | 2-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)phenol |
| Authors of publication | Eltayeb, Naser Eltaher; Teoh, Siang Guan; Quah, Ching Kheng; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2243 - o2244 |
| a | 17.1513 ± 0.001 Å |
| b | 19.116 ± 0.0011 Å |
| c | 9.263 ± 0.0005 Å |
| α | 90° |
| β | 97.59 ± 0.001° |
| γ | 90° |
| Cell volume | 3010.4 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 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 | 0.0826 |
| Residual factor for significantly intense reflections | 0.0584 |
| Weighted residual factors for significantly intense reflections | 0.1452 |
| Weighted residual factors for all reflections included in the refinement | 0.1579 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181237 (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 2/23/15. |
2231590.cif 2231590.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. |
2231590.cif 2231590.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231590.cif 2231590.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. | 2231590.cif 2231590.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231590.cif 2231590.hkl |
| 27720 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231590 via cif-deposit CGI script. |
2231590.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.