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Information card for entry 2231710
Preview
| Coordinates | 2231710.cif |
|---|---|
| Structure factors | 2231710.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)-5-methylphenol |
|---|---|
| Formula | C21 H17 N3 O |
| Calculated formula | C21 H17 N3 O |
| SMILES | Cc1ccc(c(c1)O)C1Nc2ccccc2c2n1c1ccccc1n2 |
| Title of publication | 2-(5,6-Dihydrobenzimidazo[1,2-<i>c</i>]quinazolin-6-yl)-5-methylphenol |
| Authors of publication | Eltayeb, Naser Eltaher; Teoh, Siang Guan; Hemamalini, Madhukar; Fun, Hoong-Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 9 |
| Pages of publication | o2373 - o2374 |
| a | 15.1292 ± 0.0003 Å |
| b | 12.2648 ± 0.0002 Å |
| c | 17.1909 ± 0.0003 Å |
| α | 90° |
| β | 96.233 ± 0.001° |
| γ | 90° |
| Cell volume | 3171.03 ± 0.1 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0601 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2231710.cif 2231710.hkl |
| 181239 | 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 2/23/17. |
2231710.cif 2231710.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. |
2231710.cif 2231710.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2231710.cif 2231710.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. | 2231710.cif 2231710.hkl |
| 27934 | 2011-10-07 | hkl/ Ading Fonst files assigned to the recently deposited IUCr coordinates. |
2231710.cif 2231710.hkl |
| 27849 | 2011-10-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2231710 via cif-deposit CGI script. |
2231710.cif |
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Users of the data should acknowledge the original authors of the
structural data.