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Information card for entry 1506122
Preview
| Coordinates | 1506122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | N-Phenyl-N'-[(1R,3S)-3-[[[(phenylamino)thioxomethyl]amino] methyl]-3,5,5-trimethylcyclohexyl]thiourea |
|---|---|
| Formula | C24 H32 N4 S2 |
| Calculated formula | C24 H32 N4 S2 |
| SMILES | S=C(NC[C@@]1(C[C@H](NC(=S)Nc2ccccc2)CC(C1)(C)C)C)Nc1ccccc1 |
| Title of publication | Asymmetric Morita-Baylis-Hillman reaction catalyzed by isophoronediamine-derived bis(thio)urea organocatalysts. |
| Authors of publication | Berkessel, Albrecht; Roland, Katrin; Neudörfl, Jörg M |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 19 |
| Pages of publication | 4195 - 4198 |
| a | 7.5688 ± 0.0003 Å |
| b | 9.5287 ± 0.0004 Å |
| c | 33.9726 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2450.13 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0825 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.0709 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.973 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506122.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506122.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506122.cif |
| 48013 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506122 via cif-deposit CGI script. |
1506122.cif |
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Users of the data should acknowledge the original authors of the
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