Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2240869
Preview
| Coordinates | 2240869.cif |
|---|---|
| Structure factors | 2240869.hkl |
| Original IUCr paper | HTML |
| Chemical name | (2-Hydroxy-5-methylphenyl)(3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl)methanone |
|---|---|
| Formula | C21 H17 N3 O2 |
| Calculated formula | C21 H17 N3 O2 |
| SMILES | c1(ccc(C)cc1C(=O)c1cnc2c(c1)c(C)nn2c1ccccc1)O |
| Title of publication | Crystal structure of (2-hydroxy-5-methylphenyl)(3-methyl-1-phenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridin-5-yl)methanone |
| Authors of publication | Raja, Rajamani; Poomathi, Nataraj; Perumal, Paramasivam T.; SubbiahPandi, A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o501 - o502 |
| a | 14.7164 ± 0.0007 Å |
| b | 16.7306 ± 0.0009 Å |
| c | 7.0733 ± 0.0003 Å |
| α | 90° |
| β | 94.857 ± 0.002° |
| γ | 90° |
| Cell volume | 1735.29 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0778 |
| Residual factor for significantly intense reflections | 0.0446 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1252 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240869.cif 2240869.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240869.cif 2240869.hkl |
| 139613 | 2015-06-25 | cif/ hkl/ Adding structures of 2240869 via cif-deposit CGI script. |
2240869.cif 2240869.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.