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Information card for entry 2237897
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| Coordinates | 2237897.cif |
|---|---|
| Structure factors | 2237897.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-(Prop-2-en-1-yl)-3-{[3-(pyridin-4-yl)-4,5-dihydroisoxazol-5-yl]methyl}-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione |
|---|---|
| Formula | C27 H20 N4 O4 |
| Calculated formula | C27 H20 N4 O4 |
| SMILES | C=CCN1C(=O)N(c2c1c1c(cc2)C(=O)c2c(C1=O)cccc2)CC1ON=C(C1)c1ccncc1 |
| Title of publication | 1-(Prop-2-en-1-yl)-3-{[3-(pyridin-4-yl)-4,5-dihydroisoxazol-5-yl]methyl}-1<i>H</i>-anthra[1,2-<i>d</i>]imidazole-2,6,11(3<i>H</i>)-trione |
| Authors of publication | Afrakssou, Zahra; Kandri Rodia, Youssef; Capet, Frédéric; Essassi, El Mokhtar; Rolando, Christian; El Ammari, Lahcen |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 6 |
| Pages of publication | o945 - o946 |
| a | 8.093 ± 0.0002 Å |
| b | 12.1191 ± 0.0003 Å |
| c | 12.2743 ± 0.0002 Å |
| α | 87.109 ± 0.001° |
| β | 73.612 ± 0.001° |
| γ | 72.283 ± 0.001° |
| Cell volume | 1099.35 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.075 |
| Residual factor for significantly intense reflections | 0.0475 |
| Weighted residual factors for significantly intense reflections | 0.1276 |
| Weighted residual factors for all reflections included in the refinement | 0.148 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181300 (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 2/23/78. |
2237897.cif 2237897.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. |
2237897.cif 2237897.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2237897.cif 2237897.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237897.cif 2237897.hkl |
| 86578 | 2013-07-11 | cif/ Adding structures of 2237897 via cif-deposit CGI script. |
2237897.cif |
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Users of the data should acknowledge the original authors of the
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