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Information card for entry 2238679
Preview
| Coordinates | 2238679.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 14a-Hydroxy-12-methyl-10-(4-methylphenyl)-8,9,9a,10,12,13,14,14a-octahydro-10a,14-methano-5<i>H</i>-indeno[2',1':4,5]azepino[3,4-<i>b</i>]pyrrolizine-5,15(7<i>H</i>,11<i>H</i>)-dione |
|---|---|
| Formula | C27 H28 N2 O3 |
| Calculated formula | C27 H28 N2 O3 |
| SMILES | CN1C[C@H]2C(=O)[C@]3(C1)[C@H]([C@@H]1CCCN1[C@@]13[C@]2(c2c(C1=O)cccc2)O)c1ccc(cc1)C.CN1C[C@@H]2C(=O)[C@@]3(C1)[C@@H]([C@H]1CCCN1[C@]13[C@@]2(c2c(C1=O)cccc2)O)c1ccc(cc1)C |
| Title of publication | 14a-Hydroxy-12-methyl-10-(4-methylphenyl)-8,9,9a,10,12,13,14,14a-octahydro-10a,14-methano-5<i>H</i>-indeno[2',1':4,5]azepino[3,4-<i>b</i>]pyrrolizine-5,15(7<i>H</i>,11<i>H</i>)-dione |
| Authors of publication | Nagalakshmi, R. A.; Suresh, J.; Malathi, K.; Kumar, R. Ranjith; Lakshman, P. L. Nilantha |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 10 |
| Pages of publication | o1581 |
| a | 16.8684 ± 0.0006 Å |
| b | 8.3754 ± 0.0003 Å |
| c | 15.993 ± 0.0006 Å |
| α | 90° |
| β | 96.658 ± 0.001° |
| γ | 90° |
| Cell volume | 2244.25 ± 0.14 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 | 0.0847 |
| Residual factor for significantly intense reflections | 0.0531 |
| Weighted residual factors for significantly intense reflections | 0.1396 |
| Weighted residual factors for all reflections included in the refinement | 0.1606 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176798 (current) | 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. |
2238679.cif |
| 89635 | 2013-11-06 | cif/ Adding structures of 2238679 via cif-deposit CGI script. |
2238679.cif |
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