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Information card for entry 2241187
Preview
| Coordinates | 2241187.cif |
|---|---|
| Structure factors | 2241187.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Methoxy-2-(5-(naphthalen-1-yl)-4,5-dihydro-1<i>H</i>-pyrazol-3-yl)phenol |
|---|---|
| Formula | C20 H18 N2 O2 |
| Calculated formula | C20 H18 N2 O2 |
| SMILES | O(c1c(C2=NNC(C2)c2cccc3ccccc23)c(O)ccc1)C |
| Title of publication | Crystal structure of 3-methoxy-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 | 11 |
| Pages of publication | o828 - o829 |
| a | 7.728 ± 0.0012 Å |
| b | 8.6933 ± 0.0014 Å |
| c | 12.721 ± 0.002 Å |
| α | 78.507 ± 0.004° |
| β | 73.781 ± 0.004° |
| γ | 76.148 ± 0.004° |
| Cell volume | 788.7 ± 0.2 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0424 |
| Weighted residual factors for significantly intense reflections | 0.1114 |
| Weighted residual factors for all reflections included in the refinement | 0.1186 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181912 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/11. |
2241187.cif 2241187.hkl |
| 160588 | 2015-10-07 | cif/ hkl/ Adding structures of 2241187 via cif-deposit CGI script. |
2241187.cif 2241187.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.