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Information card for entry 2237653
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| Coordinates | 2237653.cif |
|---|---|
| Structure factors | 2237653.hkl |
| Original IUCr paper | HTML |
| Common name | 4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a^1^,6,7,7a,8,12b-dodecahydrobenzo\ [<i>f</i>]cycloocta[<i>cd</i>]isoindol-8-yl)benzonitrile |
|---|---|
| Chemical name | 4-[3-Benzyl-2-oxo-3-azatetracyclo[8.7.1.0^4,18^.0^11,16^]octadeca-11(16),12,14-trien-17-yl]benzonitrile |
| Formula | C31 H30 N2 O |
| Calculated formula | C31 H30 N2 O |
| SMILES | c1ccccc1CN1[C@H]2CCCCC[C@H]3[C@@H]2[C@@H](C1=O)[C@@H](c1c3cccc1)c1ccc(cc1)C#N.c1ccccc1CN1[C@@H]2CCCCC[C@@H]3[C@H]2[C@H](C1=O)[C@H](c1c3cccc1)c1ccc(cc1)C#N |
| Title of publication | 4-(6-Benzyl-7-oxo-1,2,3,4,5,5a,5a^1^,6,7,7a,8,12b-dodecahydrobenzo[<i>f</i>]cycloocta[<i>cd</i>]isoindol-8-yl)benzonitrile |
| Authors of publication | Zhang, Yu-Long; Hu, Yi-Min |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | o550 |
| a | 10.027 ± 0.0011 Å |
| b | 11.2196 ± 0.0013 Å |
| c | 21.445 ± 0.002 Å |
| α | 90° |
| β | 102.912 ± 0.001° |
| γ | 90° |
| Cell volume | 2351.5 ± 0.4 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 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 | 0.0616 |
| Residual factor for significantly intense reflections | 0.0463 |
| Weighted residual factors for significantly intense reflections | 0.1166 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181298 (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 2/23/76. |
2237653.cif 2237653.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. |
2237653.cif 2237653.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. |
2237653.cif 2237653.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2237653.cif 2237653.hkl |
| 85393 | 2013-05-07 | cif/ Adding structures of 2237653 via cif-deposit CGI script. |
2237653.cif |
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