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Information card for entry 1507667
Preview
| Coordinates | 1507667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C18 H13 Br2 N O3 |
|---|---|
| Calculated formula | C18 H13 Br2 N O3 |
| SMILES | Brc1cc([C@@H]2[C@]3(OC(=O)C2)C(=O)N(c2c3cccc2)C)cc(Br)c1 |
| Title of publication | Dinuclear zinc catalyzed asymmetric spirannulation reaction: an umpolung strategy for formation of α-alkylated-α-hydroxyoxindoles. |
| Authors of publication | Trost, Barry M.; Hirano, Keiichi |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 10 |
| Pages of publication | 2446 - 2449 |
| a | 8.3956 ± 0.0008 Å |
| b | 13.8645 ± 0.0014 Å |
| c | 14.431 ± 0.0015 Å |
| α | 90° |
| β | 91.624 ± 0.002° |
| γ | 90° |
| Cell volume | 1679.1 ± 0.3 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.0414 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0767 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
1507667.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. |
1507667.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. |
1507667.cif |
| 113504 | 2014-05-13 | cif/ Updating files of 1507667 Original log message: Adding full bibliography for 1507667.cif. |
1507667.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507667.cif |
| 59768 | 2012-06-13 | cif/ Adding structures of 1507667 via cif-deposit CGI script. |
1507667.cif |
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Users of the data should acknowledge the original authors of the
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