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Information card for entry 2237294
Preview
| Coordinates | 2237294.cif |
|---|---|
| Structure factors | 2237294.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (1<i>S</i>,3a<i>S</i>,4<i>S</i>,7a<i>S</i>)-Ethyl 1-benzyl-2-(4-methoxybenzyl)-6,7-dimethyl-3-oxo-2,3,3a,4,5,7a-hexahydro-1<i>H</i>-isoindole-4-carboxylate dichloromethane monosolvate |
|---|---|
| Formula | C29 H35 Cl2 N O4 |
| Calculated formula | C29 H35 Cl2 N O4 |
| SMILES | ClCCl.O(C)c1ccc(cc1)CN1[C@@H](Cc2ccccc2)[C@H]2[C@H](C1=O)[C@H](CC(=C2C)C)C(=O)OCC |
| Title of publication | (1<i>S</i>,3a<i>S</i>,4<i>S</i>,7a<i>S</i>)-Ethyl 1-benzyl-2-(4-methoxybenzyl)-6,7-dimethyl-3-oxo-2,3,3a,4,5,7a-hexahydro-1<i>H</i>-isoindole-4-carboxylate dichloromethane monosolvate |
| Authors of publication | Lin, Benguo; Wu, Jin-Long |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 2 |
| Pages of publication | o316 |
| a | 9.6864 ± 0.0005 Å |
| b | 15.5706 ± 0.0008 Å |
| c | 9.746 ± 0.0006 Å |
| α | 90° |
| β | 109.221 ± 0.007° |
| γ | 90° |
| Cell volume | 1387.98 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0659 |
| Residual factor for significantly intense reflections | 0.0476 |
| Weighted residual factors for significantly intense reflections | 0.1088 |
| Weighted residual factors for all reflections included in the refinement | 0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2237294.cif 2237294.hkl |
| 181294 | 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 2/23/72. |
2237294.cif 2237294.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. |
2237294.cif 2237294.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2237294.cif 2237294.hkl |
| 75609 | 2013-03-10 | hkl/ (saulius@koala.ibt.lt) Adding newly assigned range 2 Fobs files. |
2237294.cif 2237294.hkl |
| 75294 | 2013-03-09 | cif/ Adding structures of 2237294 via cif-deposit CGI script. |
2237294.cif |
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Users of the data should acknowledge the original authors of the
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