Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1506802
Preview
| Coordinates | 1506802.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 4-(4-Methoxyphenyl)-5,6-dimethyl-2-phenylpyrimidine |
|---|---|
| Formula | C14 H12 N4 O4 S |
| Calculated formula | C14 H12 N4 O4 S |
| SMILES | S(=O)(=O)(n1c(N(C(=O)C)C(=O)C)c(C#N)cn1)c1ccccc1 |
| Title of publication | Traceless Solid-Phase Synthesis of Nitrogen-Containing Heterocycles and Their Biological Evaluations as Inhibitors of Neuronal Sodium Channels |
| Authors of publication | Kong, Kah-Hoe; Chen, Yu; Ma, Xiang; Chui, Wai Keung; Lam, Yulin |
| Journal of publication | Journal of Combinatorial Chemistry |
| Year of publication | 2004 |
| Journal volume | 6 |
| Journal issue | 6 |
| Pages of publication | 928 |
| a | 8.11 ± 0.0006 Å |
| b | 17.9243 ± 0.0014 Å |
| c | 21.3183 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3099 ± 0.4 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0678 |
| Residual factor for significantly intense reflections | 0.0499 |
| Weighted residual factors for significantly intense reflections | 0.1203 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.983 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1506802.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1506802.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506802.cif |
| 51364 | 2012-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 1506799, 1506800, 1506801, 1506802 via cif-deposit CGI script. |
1506802.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.