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Information card for entry 1508343
Preview
| Coordinates | 1508343.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C15 H16 Cl N O3 S |
|---|---|
| Calculated formula | C15 H16 Cl N O3 S |
| SMILES | Cl/C(=C\1C(=O)N(S(=O)(=O)c2ccc(cc2)C)C[C@@H]1C=C)C |
| Title of publication | Enantioselective Rhodium-Catalyzed Synthesis of α-Chloromethylene-γ-Butyrolactams from N-Allylic Alkynamides. |
| Authors of publication | Jackowski, Olivier; Wang, Jianping; Xie, Xiaomin; Ayad, Tahar; Zhang, Zhaoguo; Ratovelomanana-Vidal, Virginie |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 15 |
| Pages of publication | 4006 - 4009 |
| a | 6.0667 ± 0.0001 Å |
| b | 14.0644 ± 0.0003 Å |
| c | 36.6 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3122.88 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0246 |
| Residual factor for significantly intense reflections | 0.0241 |
| Weighted residual factors for significantly intense reflections | 0.0653 |
| Weighted residual factors for all reflections included in the refinement | 0.0657 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1508343.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. |
1508343.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. |
1508343.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1508343.cif |
| 66324 | 2012-09-09 | cif/ Adding structures of 1508343 via cif-deposit CGI script. |
1508343.cif |
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Users of the data should acknowledge the original authors of the
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