Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4110934
Preview
| Coordinates | 4110934.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C12 H13 N O3 |
|---|---|
| Calculated formula | C12 H13 N O3 |
| SMILES | c1(ccccc1)C(=O)NC=CC(=O)OCC |
| Title of publication | Hydrogen-Bond-Directed Highly Stereoselective Synthesis of Z-Enamides via Pd-Catalyzed Oxidative Amidation of Conjugated Olefins |
| Authors of publication | Ji Min Lee; Doo-Sik Ahn; Doo Young Jung; Junseung Lee; Youngkyu Do; Sang Kyu Kim; Sukbok Chang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2006 |
| Journal volume | 128 |
| Pages of publication | 12954 - 12962 |
| a | 8.2906 ± 0.001 Å |
| b | 8.6854 ± 0.001 Å |
| c | 9.0243 ± 0.0011 Å |
| α | 100.346 ± 0.002° |
| β | 91.249 ± 0.002° |
| γ | 117.88 ± 0.002° |
| Cell volume | 560.85 ± 0.12 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0937 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1042 |
| Weighted residual factors for all reflections included in the refinement | 0.1223 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.021 |
| 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. |
4110934.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4110934.cif |
| 178880 | 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 4/11/09. |
4110934.cif |
| 120077 | 2014-07-12 | Adding DOIs to range 4/11 structures. | 4110934.cif |
| 59961 | 2012-06-14 | cif/ Adding structures of 4110934 via cif-deposit CGI script. |
4110934.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.