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Information card for entry 2240561
Preview
| Coordinates | 2240561.cif |
|---|---|
| Structure factors | 2240561.hkl |
| Original IUCr paper | HTML |
| Chemical name | 11-(2,3-Dimethoxyphenyl)-14-methyl-12-oxa-8,14-diazatetracyclo[8.3.3.0^1,10^.0^2,7^]hexadeca-2(7),3,5-triene-9,13-dione |
|---|---|
| Formula | C22 H22 N2 O5 |
| Calculated formula | C22 H22 N2 O5 |
| SMILES | COc1c(OC)c([C@@H]2OC(=O)[C@@]34[C@]2(C(=O)Nc2c4cccc2)CCN3C)ccc1.N1c2c([C@@]34[C@@]([C@H](OC4=O)c4c(OC)c(OC)ccc4)(C1=O)CCN3C)cccc2 |
| Title of publication | Crystal structure of 11-(2,3-dimethoxyphenyl)-14-methyl-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 | 5 |
| Pages of publication | o293 - o294 |
| a | 10.136 ± 0.0004 Å |
| b | 10.3198 ± 0.0004 Å |
| c | 18.8973 ± 0.0007 Å |
| α | 89.079 ± 0.002° |
| β | 74.955 ± 0.002° |
| γ | 89.406 ± 0.002° |
| Cell volume | 1908.64 ± 0.13 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0606 |
| Residual factor for significantly intense reflections | 0.0474 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1279 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| 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 |
2240561.cif 2240561.hkl |
| 181325 | 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 2/24/05. |
2240561.cif 2240561.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. |
2240561.cif 2240561.hkl |
| 135215 | 2015-04-10 | cif/ hkl/ Adding structures of 2240561 via cif-deposit CGI script. |
2240561.cif 2240561.hkl |
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Users of the data should acknowledge the original authors of the
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