Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1507150
Preview
| Coordinates | 1507150.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (R)-4-((4S,5R)-5-(4-bromophenyl)-2,2-dimethyl-1,3-dioxolan-4-yl)oxazolidin-2-one |
|---|---|
| Formula | C14 H16 Br N O4 |
| Calculated formula | C14 H16 Br N O4 |
| SMILES | Brc1ccc(cc1)[C@H]1OC(O[C@@H]1[C@@H]1NC(=O)OC1)(C)C |
| Title of publication | Sequential Allylic C-H Amination/Vinylic C-H Arylation: A Strategy for Unnatural Amino Acid Synthesis from α-Olefins. |
| Authors of publication | Jiang, Chao; Covell, Dustin J.; Stepan, Antonia F.; Plummer, Mark S.; White, M. Christina |
| Journal of publication | Organic letters |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 6 |
| Pages of publication | 1386 - 1389 |
| a | 5.9069 ± 0.0005 Å |
| b | 7.8185 ± 0.0009 Å |
| c | 30.936 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1428.7 ± 0.2 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0774 |
| Residual factor for significantly intense reflections | 0.0464 |
| Weighted residual factors for significantly intense reflections | 0.0915 |
| Weighted residual factors for all reflections included in the refinement | 0.1018 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1507150.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. |
1507150.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. |
1507150.cif |
| 171452 | 2015-12-11 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 1. |
1507150.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1507150.cif |
| 51882 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1507150 via cif-deposit CGI script. |
1507150.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.