Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4126602
Preview
| Coordinates | 4126602.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H18 O4 |
|---|---|
| Calculated formula | C23 H18 O4 |
| Title of publication | Through-Space Activation Can Override Substituent Effects in Electrophilic Aromatic Substitution. |
| Authors of publication | Guan, Liangyu; Holl, Maxwell Gargiulo; Pitts, Cody Ross; Struble, Mark D.; Siegler, Maxime A.; Lectka, Thomas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 14.9116 ± 0.0005 Å |
| b | 10.7633 ± 0.0004 Å |
| c | 21.0691 ± 0.0007 Å |
| α | 90° |
| β | 92.606 ± 0.003° |
| γ | 90° |
| Cell volume | 3378.1 ± 0.2 Å3 |
| Cell temperature | 250 ± 2 K |
| Ambient diffraction temperature | 250 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0611 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1104 |
| Weighted residual factors for all reflections included in the refinement | 0.1207 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126602.cif |
| 202065 | 2017-10-18 | cif/ Adding structures of 4126602 via cif-deposit CGI script. |
4126602.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.