Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1511852
Preview
| Coordinates | 1511852.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H22 Br N O7 S |
|---|---|
| Calculated formula | C22 H22 Br N O7 S |
| SMILES | Brc1ccc2O[C@H]([C@](N(=O)=O)([C@@H](Sc3ccccc3C(=O)OC)c2c1)C)CC(=O)OCC |
| Title of publication | Squaramide-tertiary amine catalyzed asymmetric cascade sulfa-Michael/Michael addition via dynamic kinetic resolution: access to highly functionalized chromans with three contiguous stereocenters. |
| Authors of publication | Yang, Wen; Yang, Yi; Du, Da-Ming |
| Journal of publication | Organic letters |
| Year of publication | 2013 |
| Journal volume | 15 |
| Journal issue | 6 |
| Pages of publication | 1190 - 1193 |
| a | 14.599 ± 0.004 Å |
| b | 7.637 ± 0.0019 Å |
| c | 20.16 ± 0.005 Å |
| α | 90° |
| β | 102.416 ± 0.003° |
| γ | 90° |
| Cell volume | 2195.1 ± 1 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 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 | 0.0636 |
| Residual factor for significantly intense reflections | 0.0585 |
| Weighted residual factors for significantly intense reflections | 0.1328 |
| Weighted residual factors for all reflections included in the refinement | 0.1382 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.998 |
| 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. |
1511852.cif |
| 198632 | 2017-07-11 | cod/ (melanie@ameba.ibt.lt) Correcting the '_exptl_absorpt_correction_type' data item 'multi-scan' enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5455. The following command was used : cif_fix_values --fix-misspelled src/cod-tools/trunk/data/replacement-values/replacement_values.lst $i | cif_filter --no-exclude-publication-details -h $i | sponge $i A total of 524 files were changed. |
1511852.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. |
1511852.cif |
| 85750 | 2013-05-07 | cif/ Adding structures of 1511852 via cif-deposit CGI script. |
1511852.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.