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Information card for entry 1515546
Preview
| Coordinates | 1515546.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H18 Br N O2 S |
|---|---|
| Calculated formula | C12 H18 Br N O2 S |
| SMILES | BrC1=CC(=O)C=C[C@]1(NS(=O)C(C)(C)C)CC |
| Title of publication | Benzoquinone-derived sulfinyl imines as versatile intermediates for alkaloid synthesis: Total synthesis of (–)-3-demethoxyerythratidinone |
| Authors of publication | Chuang, Kangway V.; Navarro, Raul; Reisman, Sarah E. |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 6 |
| Pages of publication | 1086 |
| a | 9.9624 ± 0.0004 Å |
| b | 17.8137 ± 0.0008 Å |
| c | 12.6175 ± 0.0006 Å |
| α | 90° |
| β | 98.264 ± 0.002° |
| γ | 90° |
| Cell volume | 2215.94 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0344 |
| Residual factor for significantly intense reflections | 0.0257 |
| Weighted residual factors for significantly intense reflections | 0.0308 |
| Weighted residual factors for all reflections included in the refinement | 0.0315 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.083 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1515546.cif |
| 211332 | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
1515546.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. |
1515546.cif |
| 111857 | 2014-04-28 | cif/ Adding structures of 1515546 via cif-deposit CGI script. |
1515546.cif |
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Users of the data should acknowledge the original authors of the
structural data.