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Information card for entry 2240580
Preview
| Coordinates | 2240580.cif |
|---|---|
| Structure factors | 2240580.hkl |
| Original IUCr paper | HTML |
| Chemical name | 14-Methyl-11-(3-methylphenyl)-12-oxa-8,14-diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione |
|---|---|
| Formula | C21 H20 N2 O3 |
| Calculated formula | C21 H20 N2 O3 |
| SMILES | O1[C@@H]([C@]23[C@@](N(CC3)C)(c3c(NC2=O)cccc3)C1=O)c1cc(ccc1)C.O1[C@H]([C@@]23[C@](N(CC3)C)(c3c(NC2=O)cccc3)C1=O)c1cc(ccc1)C |
| Title of publication | Crystal structure of 14-methyl-11-(3-methylphenyl)-12-oxa-8,14-diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione |
| Authors of publication | Savithri, M. P.; Suresh, M.; Raghunathan, R.; Raja, R.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 6 |
| Pages of publication | o379 - o380 |
| a | 10.4772 ± 0.0007 Å |
| b | 8.6834 ± 0.0006 Å |
| c | 19.1123 ± 0.0013 Å |
| α | 90° |
| β | 92.49 ± 0.002° |
| γ | 90° |
| Cell volume | 1737.2 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.045 |
| Weighted residual factors for significantly intense reflections | 0.1143 |
| Weighted residual factors for all reflections included in the refinement | 0.1369 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181905 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/05 |
2240580.cif 2240580.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. |
2240580.cif 2240580.hkl |
| 136376 | 2015-05-13 | cif/ hkl/ Adding structures of 2240580 via cif-deposit CGI script. |
2240580.cif 2240580.hkl |
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Users of the data should acknowledge the original authors of the
structural data.