Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4508603
Preview
| Coordinates | 4508603.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C15 H10 Cl N O2 |
|---|---|
| Calculated formula | C15 H10 Cl N O2 |
| SMILES | Clc1ccc(n2oc(c3ccccc3)cc2=O)cc1 |
| Title of publication | N-Heterocyclic Carbene-Catalyzed Formal [3+2] Annulation of Alkynyl Aldehydes with Nitrosobenzenes: A Highly Regioselective Umpolung Strategy |
| Authors of publication | Han, Runfeng; Qi, Jing; Gu, Jixiang; Ma, Donghui; Xie, Xingang; She, Xuegong |
| Journal of publication | ACS Catalysis |
| Year of publication | 2013 |
| Journal volume | 3 |
| Journal issue | 12 |
| Pages of publication | 2705 |
| a | 3.9967 ± 0.0002 Å |
| b | 25.9143 ± 0.0012 Å |
| c | 12.3646 ± 0.0006 Å |
| α | 90° |
| β | 95.947 ± 0.004° |
| γ | 90° |
| Cell volume | 1273.73 ± 0.11 Å3 |
| Cell temperature | 292.23 ± 0.1 K |
| Ambient diffraction temperature | 292.23 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0815 |
| Residual factor for significantly intense reflections | 0.0511 |
| Weighted residual factors for significantly intense reflections | 0.0998 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4508603.cif |
| 179622 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/86. |
4508603.cif |
| 91664 | 2013-12-13 | cif/ Adding structures of 4508603 via cif-deposit CGI script. |
4508603.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.