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Information card for entry 1506761
Preview
| Coordinates | 1506761.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C21 H16 Cl N3 O2 |
|---|---|
| Calculated formula | C21 H16 Cl N3 O2 |
| SMILES | Clc1ccc([C@@H]([C@H]2C(=C(C#N)C#N)c3ccccc3CC2)CN(=O)=O)cc1 |
| Title of publication | Asymmetric direct vinylogous Michael reaction of activated alkenes to nitroolefins catalyzed by modified cinchona alkaloids. |
| Authors of publication | Xue, Dong; Chen, Ying-Chun; Wang, Qi-Wei; Cun, Ling-Feng; Zhu, Jin; Deng, Jin-Gen |
| Journal of publication | Organic letters |
| Year of publication | 2005 |
| Journal volume | 7 |
| Journal issue | 23 |
| Pages of publication | 5293 - 5296 |
| a | 9.153 ± 0.001 Å |
| b | 12.666 ± 0.002 Å |
| c | 15.801 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1831.8 ± 0.4 Å3 |
| Cell temperature | 288 ± 2 K |
| Ambient diffraction temperature | 288 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0716 |
| Residual factor for significantly intense reflections | 0.046 |
| Weighted residual factors for significantly intense reflections | 0.1045 |
| Weighted residual factors for all reflections included in the refinement | 0.1138 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.966 |
| 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. |
1506761.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. |
1506761.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506761.cif |
| 50568 | 2012-03-31 | ../uploads/cif-deposit/cod/cif Adding structures of 1506761 via cif-deposit CGI script. |
1506761.cif |
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Users of the data should acknowledge the original authors of the
structural data.