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Information card for entry 1506121
Preview
| Coordinates | 1506121.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | N-Phenyl-N'-[(1R,3S)-3-[[[(phenylamino)oxomethyl]amino] methyl]-3,5,5-trimethylcyclohexyl]urea |
|---|---|
| Formula | C24 H32 N4 O2 |
| Calculated formula | C24 H32 N4 O2 |
| 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 | 9.244 ± 0.0007 Å |
| b | 9.5634 ± 0.001 Å |
| c | 13.502 ± 0.002 Å |
| α | 90° |
| β | 106.642 ± 0.006° |
| γ | 90° |
| Cell volume | 1143.6 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0803 |
| Residual factor for significantly intense reflections | 0.0484 |
| Weighted residual factors for significantly intense reflections | 0.0965 |
| Weighted residual factors for all reflections included in the refinement | 0.1063 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.956 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1506121.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. |
1506121.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506121.cif |
| 48012 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506121 via cif-deposit CGI script. |
1506121.cif |
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Users of the data should acknowledge the original authors of the
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