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Information card for entry 1507717
Preview
| Coordinates | 1507717.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C13 H13 Br O3 |
|---|---|
| Calculated formula | C13 H13 Br O3 |
| SMILES | Brc1ccc([C@@H]2OC(=O)C=C(OC)[C@@H]2C)cc1 |
| Title of publication | Highly Enantio- and Diastereoselective Vinylogous Aldol Reaction by LiCl-Assisted BINOL-Titanium Species. |
| Authors of publication | Wang, Guowei; Wang, Baomin; Qi, Shuai; Zhao, Jinfeng; Zhou, Yuhan; Qu, Jingping |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 11 |
| Pages of publication | 2734 - 2737 |
| a | 8.3264 ± 0.0004 Å |
| b | 9.6521 ± 0.0005 Å |
| c | 15.9753 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1283.89 ± 0.12 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 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 | 0.0382 |
| Residual factor for significantly intense reflections | 0.0293 |
| Weighted residual factors for significantly intense reflections | 0.0658 |
| Weighted residual factors for all reflections included in the refinement | 0.0684 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
1507717.cif |
| 201954 | 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. |
1507717.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. |
1507717.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507717.cif |
| 59809 | 2012-06-13 | cif/ Adding structures of 1507717 via cif-deposit CGI script. |
1507717.cif |
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Users of the data should acknowledge the original authors of the
structural data.