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Information card for entry 1503336
Preview
| Coordinates | 1503336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | 10127a |
|---|---|
| Formula | C21 H18 Br N O2 |
| Calculated formula | C21 H18 Br N O2 |
| SMILES | BrC1=C(N2C(=O)OC[C@H]2c2ccccc2)C=C[C@H](C1)c1ccccc1 |
| Title of publication | Stereoselective 6π-electron electrocyclic ring closures of 2-halo-amidotrienes via a remote 1,6-asymmetric induction. |
| Authors of publication | Hayashi, Ryuji; Walton, Mary C.; Hsung, Richard P.; Schwab, John H.; Yu, Xueliang |
| Journal of publication | Organic letters |
| Year of publication | 2010 |
| Journal volume | 12 |
| Journal issue | 24 |
| Pages of publication | 5768 - 5771 |
| a | 9.5081 ± 0.0007 Å |
| b | 9.5081 ± 0.0007 Å |
| c | 17.135 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1341.5 ± 0.2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 144 |
| Hermann-Mauguin space group symbol | P 31 |
| Hall space group symbol | P 31 |
| Residual factor for all reflections | 0.0581 |
| Residual factor for significantly intense reflections | 0.0389 |
| Weighted residual factors for significantly intense reflections | 0.0869 |
| Weighted residual factors for all reflections included in the refinement | 0.0941 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.063 |
| 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. |
1503336.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. |
1503336.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1503336.cif |
| 37211 | 2012-03-01 | ../uploads/cif-deposit/cod/cif Adding structures of 1503336 via cif-deposit CGI script. |
1503336.cif |
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Users of the data should acknowledge the original authors of the
structural data.