Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544200
Preview
| Coordinates | 1544200.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H21 N3 O |
|---|---|
| Calculated formula | C23 H21 N3 O |
| SMILES | O=C(N(N=C(c1ccccc1)c1ccccc1)c1ncccc1C)/C=C/C |
| Title of publication | Pyramidalization/twisting of the amide functional group via remote steric congestion triggered by metal coordination. |
| Authors of publication | Adachi, Shinya; Kumagai, Naoya; Shibasaki, Masakatsu |
| Journal of publication | Chemical science |
| Year of publication | 2017 |
| Journal volume | 8 |
| Journal issue | 1 |
| Pages of publication | 85 - 90 |
| a | 11.3565 ± 0.0002 Å |
| b | 11.5389 ± 0.0002 Å |
| c | 15.0221 ± 0.0003 Å |
| α | 90° |
| β | 107.367 ± 0.008° |
| γ | 90° |
| Cell volume | 1878.78 ± 0.1 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 K |
| Number of distinct elements | 4 |
| 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 | 0.0636 |
| Residual factor for significantly intense reflections | 0.0575 |
| Weighted residual factors for significantly intense reflections | 0.1571 |
| Weighted residual factors for all reflections included in the refinement | 0.1613 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| Diffraction radiation wavelength | 1.54187 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1544200.cif |
| 196311 | 2017-05-06 | cif/ Updating files of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 Original log message: Adding full bibliography for 1544197--1544204.cif. |
1544200.cif |
| 191529 | 2017-02-04 | cif/ Updating files of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 Original log message: Adding full bibliography for 1544197--1544204.cif. |
1544200.cif |
| 186770 | 2016-09-25 | cif/ Adding structures of 1544197, 1544198, 1544199, 1544200, 1544201, 1544202, 1544203, 1544204 via cif-deposit CGI script. |
1544200.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.