Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2241074
Preview
| Coordinates | 2241074.cif |
|---|---|
| Structure factors | 2241074.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3,5-Dimethoxy-2-[5-(naphthalen-1-yl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]phenol |
|---|---|
| Formula | C21 H20 N2 O3 |
| Calculated formula | C21 H20 N2 O3 |
| SMILES | O(c1c(C2=NNC(C2)c2cccc3ccccc23)c(O)cc(OC)c1)C |
| Title of publication | Crystal structure of 3,5-dimethoxy-2-[5-(naphthalen-1-yl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl]phenol |
| Authors of publication | Koh, Dongsoo |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 10 |
| Pages of publication | o708 - o709 |
| a | 7.6248 ± 0.0005 Å |
| b | 8.6044 ± 0.0006 Å |
| c | 13.1757 ± 0.0009 Å |
| α | 92.832 ± 0.004° |
| β | 90.777 ± 0.003° |
| γ | 99.099 ± 0.003° |
| Cell volume | 852.3 ± 0.1 Å3 |
| Cell temperature | 147 ± 2 K |
| Ambient diffraction temperature | 147 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0375 |
| Residual factor for significantly intense reflections | 0.0357 |
| Weighted residual factors for significantly intense reflections | 0.0942 |
| Weighted residual factors for all reflections included in the refinement | 0.0956 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181911 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/10. |
2241074.cif 2241074.hkl |
| 158328 | 2015-09-26 | cif/ hkl/ Adding structures of 2241074 via cif-deposit CGI script. |
2241074.cif 2241074.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.