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Information card for entry 4117347
Preview
| Coordinates | 4117347.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H21 Cl N2 O3 S |
|---|---|
| Calculated formula | C22 H21 Cl N2 O3 S |
| SMILES | CN1c2cccc3c2[C@@](C1=O)(C(C)(C)[C@@H]1C=C([C@@](C)([C@]3(C1=O)N=C=S)C=C)Cl)O.CN1c2cccc3c2[C@](C1=O)(C(C)(C)[C@H]1C=C([C@](C)([C@@]3(C1=O)N=C=S)C=C)Cl)O |
| Title of publication | A Unified Route to the Welwitindolinone Alkaloids: Total Syntheses of (-)-N-Methylwelwitindolinone C Isothiocyanate, (-)-N-Methylwelwitindolinone C Isonitrile, and (-)-3-Hydroxy-N-methylwelwitindolinone C Isothiocyanate |
| Authors of publication | Allan, Kevin M.; Kobayashi, Kenichi; Rawal, Viresh H. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2012 |
| Journal volume | 134 |
| Journal issue | 3 |
| Pages of publication | 1392 - 1395 |
| a | 9.482 ± 0.002 Å |
| b | 20.878 ± 0.005 Å |
| c | 11.974 ± 0.002 Å |
| α | 90° |
| β | 121.67 ± 0.014° |
| γ | 90° |
| Cell volume | 2017.4 ± 0.8 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1151 |
| Residual factor for significantly intense reflections | 0.0582 |
| Weighted residual factors for significantly intense reflections | 0.1051 |
| Weighted residual factors for all reflections included in the refinement | 0.118 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.796 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301833 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
4117347.cif |
| 219251 | 2019-10-10 | cif/4/ Updated bibliographic information in entries 4117346-4117347, 4121804. |
4117347.cif |
| 178944 | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/73. |
4117347.cif |
| 74423 | 2013-02-27 | cif/ Adding structures of 4117347 via cif-deposit CGI script. |
4117347.cif |
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