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Information card for entry 2226798
Preview
| Coordinates | 2226798.cif |
|---|---|
| Structure factors | 2226798.hkl |
| Original IUCr paper | HTML |
| Chemical name | Ethyl (2,5-dioxo-1-phenyl-2,3-dihydro-1<i>H</i>,5<i>H</i>-1- benzofuro[3,2-<i>d</i>]imidazo[1,2-<i>a</i>]pyrimidin-3-yl)acetate |
|---|---|
| Formula | C22 H17 N3 O5 |
| Calculated formula | C22 H17 N3 O5 |
| SMILES | c12ccccc1c1c(c(=O)n3c(n1)N(c1ccccc1)C(=O)C3CC(=O)OCC)o2 |
| Title of publication | Ethyl (2,5-dioxo-1-phenyl-2,3-dihydro-1<i>H</i>,5<i>H</i>-1-benzofuro[3,2-<i>d</i>]imidazo[1,2-<i>a</i>]pyrimidin-3-yl)acetate |
| Authors of publication | Deng, Shou-Heng; Cao, Feng-Jun; Cai, Xiao-Jun; Li, Fang; Chen, Ping |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2173 - o2174 |
| a | 8.5418 ± 0.0012 Å |
| b | 8.6553 ± 0.0012 Å |
| c | 14.519 ± 0.002 Å |
| α | 86.642 ± 0.002° |
| β | 82.873 ± 0.002° |
| γ | 62.619 ± 0.002° |
| Cell volume | 945.8 ± 0.2 Å3 |
| Cell temperature | 292 ± 2 K |
| Ambient diffraction temperature | 292 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0447 |
| Weighted residual factors for significantly intense reflections | 0.1167 |
| Weighted residual factors for all reflections included in the refinement | 0.1294 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.058 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181188 (current) | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/67. |
2226798.cif 2226798.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2226798.cif 2226798.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2226798.cif 2226798.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. | 2226798.cif 2226798.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2226798.cif 2226798.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2226798.cif 2226798.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2226798.cif |
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Users of the data should acknowledge the original authors of the
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