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Information card for entry 4117346
Preview
| Coordinates | 4117346.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H23 N O3 |
|---|---|
| Calculated formula | C22 H23 N O3 |
| SMILES | c1c2C(C)(C)[C@@H]3C(=O)[C@@]4(c5c2c(ccc5CC=C([C@@]4(C3)O)C)n1C)C=O.c1c2C(C)(C)[C@H]3C(=O)[C@]4(c5c2c(ccc5CC=C([C@]4(C3)O)C)n1C)C=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 | 7.378 ± 0.0015 Å |
| b | 11.193 ± 0.002 Å |
| c | 41.95 ± 0.008 Å |
| α | 90° |
| β | 90.21 ± 0.03° |
| γ | 90° |
| Cell volume | 3464.3 ± 1.1 Å3 |
| Cell temperature | 373 ± 2 K |
| Ambient diffraction temperature | 373 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 c 1 |
| Hall space group symbol | P -2yc |
| Residual factor for all reflections | 0.1265 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.097 |
| Weighted residual factors for all reflections included in the refinement | 0.1149 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.771 |
| 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. |
4117346.cif |
| 219251 | 2019-10-10 | cif/4/ Updated bibliographic information in entries 4117346-4117347, 4121804. |
4117346.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. |
4117346.cif |
| 107507 | 2014-03-19 | cif/4 Fixing wrong Z values and formulae |
4117346.cif |
| 74422 | 2013-02-27 | cif/ Adding structures of 4117346 via cif-deposit CGI script. |
4117346.cif |
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