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Information card for entry 2240247
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| Coordinates | 2240247.cif |
|---|---|
| Structure factors | 2240247.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4-Methoxyquinazoline |
|---|---|
| Formula | C9 H8 N2 O |
| Calculated formula | C9 H8 N2 O |
| SMILES | c1nc2c(c(n1)OC)cccc2 |
| Title of publication | Crystal structure of 4-methoxyquinazoline |
| Authors of publication | El-Hiti, Gamal A.; Smith, Keith; Hegazy, Amany S.; Alshammari, Mohammed B.; Kariuki, Benson M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 12 |
| Pages of publication | o1279 |
| a | 6.959 ± 0.0006 Å |
| b | 4.0517 ± 0.0003 Å |
| c | 13.5858 ± 0.0012 Å |
| α | 90° |
| β | 91.754 ± 0.008° |
| γ | 90° |
| Cell volume | 382.88 ± 0.06 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0584 |
| Residual factor for significantly intense reflections | 0.0538 |
| Weighted residual factors for significantly intense reflections | 0.1534 |
| Weighted residual factors for all reflections included in the refinement | 0.1585 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181902 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/02 |
2240247.cif 2240247.hkl |
| 181322 | 2016-04-03 | hkl/2/24/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/24/02. |
2240247.cif 2240247.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2240247.cif 2240247.hkl |
| 127789 | 2014-11-22 | cif/ hkl/ Adding structures of 2240247 via cif-deposit CGI script. |
2240247.cif 2240247.hkl |
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Users of the data should acknowledge the original authors of the
structural data.