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Information card for entry 1504798
Preview
| Coordinates | 1504798.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Br N O6 |
|---|---|
| Calculated formula | C22 H22 Br N O6 |
| SMILES | Brc1ccc([C@@H]2[C@](C[C@](c3ccccc3)([C@H]2N(=O)=O)O)(C(=O)C)C(=O)OCC)cc1 |
| Title of publication | A highly diastereo- and enantioselective synthesis of multisubstituted cyclopentanes with four chiral carbons by the organocatalytic domino Michael-Henry reaction. |
| Authors of publication | Tan, Bin; Chua, Pei Juan; Zeng, Xiaofei; Lu, Min; Zhong, Guofu |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 16 |
| Pages of publication | 3489 - 3492 |
| a | 11.0861 ± 0.0006 Å |
| b | 7.6304 ± 0.0004 Å |
| c | 13.1721 ± 0.0007 Å |
| α | 90° |
| β | 98.224 ± 0.003° |
| γ | 90° |
| Cell volume | 1102.79 ± 0.1 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 | 0.0567 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1425 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.12 |
| 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. |
1504798.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. |
1504798.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504798.cif |
| 42372 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504798 via cif-deposit CGI script. |
1504798.cif |
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