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Information card for entry 1504690
Preview
| Coordinates | 1504690.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C18 H22 Br N O6 |
|---|---|
| Calculated formula | C18 H22 Br N O6 |
| SMILES | Brc1c([C@@H]2[C@@](CC[C@](C)([C@H]2N(=O)=O)O)(C(=O)OCC)C(=O)C)cccc1 |
| Title of publication | Organocatalytic asymmetric tandem Michael-Henry reactions: a highly stereoselective synthesis of multifunctionalized cyclohexanes with two quaternary stereocenters. |
| Authors of publication | Tan, Bin; Chua, Pei Juan; Li, Yongxin; Zhong, Guofu |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 12 |
| Pages of publication | 2437 - 2440 |
| a | 8.2367 ± 0.0002 Å |
| b | 13.9546 ± 0.0004 Å |
| c | 8.6506 ± 0.0002 Å |
| α | 90° |
| β | 107.225 ± 0.002° |
| γ | 90° |
| Cell volume | 949.7 ± 0.04 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0283 |
| Weighted residual factors for significantly intense reflections | 0.0608 |
| Weighted residual factors for all reflections included in the refinement | 0.0642 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.825 |
| 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. |
1504690.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. |
1504690.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504690.cif |
| 42291 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504690 via cif-deposit CGI script. |
1504690.cif |
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