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Information card for entry 1508797
Preview
| Coordinates | 1508797.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C27 H22 Cl N O4 |
|---|---|
| Calculated formula | C27 H22 Cl N O4 |
| SMILES | c1(ccc(cc1)[C@@H]1c2c([C@@](C(=O)OC)(Cc3ccccc3)N1)c(c1c(c2O)cccc1)O)Cl |
| Title of publication | A Facile Access to Enantioenriched Isoindolines via One-Pot Sequential Cu(I)-Catalyzed Asymmetric 1,3-Dipolar Cycloaddition/Aromatization. |
| Authors of publication | He, Zhaolin; Liu, Tanglin; Tao, Haiyan; Wang, Chun-Jiang |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 24 |
| Pages of publication | 6230 - 6233 |
| a | 12.7827 ± 0.0008 Å |
| b | 12.7827 ± 0.0008 Å |
| c | 13.7419 ± 0.0018 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2245.4 ± 0.4 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 78 |
| Hermann-Mauguin space group symbol | P 43 |
| Hall space group symbol | P 4cw |
| Residual factor for all reflections | 0.0458 |
| Residual factor for significantly intense reflections | 0.0343 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0908 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
| 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. |
1508797.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. |
1508797.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. |
1508797.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508797.cif |
| 72266 | 2013-01-21 | cif/ Adding structures of 1508797 via cif-deposit CGI script. |
1508797.cif |
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Users of the data should acknowledge the original authors of the
structural data.