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Information card for entry 2240955
Preview
| Coordinates | 2240955.cif |
|---|---|
| Structure factors | 2240955.hkl |
| Original IUCr paper | HTML |
| Chemical name | 13-(2-Methoxyphenyl)-3,4-dihydro-2<i>H</i>-indazolo[1,2-<i>b</i>]phthalazine-1,6,11(13<i>H</i>)-trione |
|---|---|
| Formula | C22 H18 N2 O4 |
| Calculated formula | C22 H18 N2 O4 |
| SMILES | C1(=O)c2ccccc2C(=O)N2C(C3=C(CCCC3=O)N12)c1ccccc1OC |
| Title of publication | Crystal structure of 13-(2-methoxyphenyl)-3,4-dihydro-2<i>H</i>-indazolo[1,2-<i>b</i>]phthalazine-1,6,11(13<i>H</i>)-trione |
| Authors of publication | Bouraiou, Abdelmalek; Bouacida, Sofiane; Merazig, Hocine; Chibani, Aissa; Bouaziz, Zouhair |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 8 |
| Pages of publication | o604 - o605 |
| a | 8.5839 ± 0.0002 Å |
| b | 11.8474 ± 0.0002 Å |
| c | 17.5317 ± 0.0004 Å |
| α | 90° |
| β | 102.199 ± 0.001° |
| γ | 90° |
| Cell volume | 1742.66 ± 0.06 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 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 | 0.0752 |
| Residual factor for significantly intense reflections | 0.0562 |
| Weighted residual factors for significantly intense reflections | 0.1461 |
| Weighted residual factors for all reflections included in the refinement | 0.1632 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181909 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/09 |
2240955.cif 2240955.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240955.cif 2240955.hkl |
| 152534 | 2015-07-25 | cif/ hkl/ Adding structures of 2240955 via cif-deposit CGI script. |
2240955.cif 2240955.hkl |
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Users of the data should acknowledge the original authors of the
structural data.