Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1544145
Preview
| Coordinates | 1544145.cif |
|---|---|
| Structure factors | 1544145.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | <i>RS</i>-Efonidipine acetone hemisolvate |
|---|---|
| Chemical name | <i>RS</i>-2-(Phenyl-(phenylmethyl)amino)ethyl 5-(5,5-dimethyl-2-oxo-1,3-dioxa-2λ5-phosphacyclohex-2-yl)-2,6-dimethyl-4-(3-\ nitrophenyl)-1,4-dihydropyridine-3-carboxylate acetone hemisolvate |
| Formula | C35.5 H41 N3 O7.5 P |
| Calculated formula | C35.5 H41 N3 O7.5 P |
| SMILES | C1C(COP(=O)(C2=C(C)NC(=C(C2c2cc(ccc2)N(=O)=O)C(=O)OCCN(c2ccccc2)Cc2ccccc2)C)O1)(C)C.C(=O)(C)C |
| Title of publication | (<i>RS</i>)-Efonidipine acetone hemisolvate |
| Authors of publication | Liu, Yu-Heng; Li, Zhan-Jun; Li, Wen |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 9 |
| Pages of publication | x161432 |
| a | 13.9972 ± 0.0006 Å |
| b | 17.2985 ± 0.0004 Å |
| c | 18.4787 ± 0.0006 Å |
| α | 63.725 ± 0.003° |
| β | 68.593 ± 0.003° |
| γ | 67.115 ± 0.004° |
| Cell volume | 3594.1 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0686 |
| Residual factor for significantly intense reflections | 0.0621 |
| Weighted residual factors for significantly intense reflections | 0.1883 |
| Weighted residual factors for all reflections included in the refinement | 0.1964 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| 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. |
1544145.cif 1544145.hkl |
| 186611 | 2016-09-17 | cif/ hkl/ Adding structures of 1544145 via cif-deposit CGI script. |
1544145.cif 1544145.hkl |
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.