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Information card for entry 7239389
Preview
| Coordinates | 7239389.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1-methyl-6-phenylpyrazolo[3,4-d][1,3]oxazin-4(1H)-one |
|---|---|
| Formula | C12 H9 N3 O2 |
| Calculated formula | C12 H9 N3 O2 |
| Title of publication | Synthesis, structural properties, and pharmacological evaluation of 2-(acylamino)thiophene-3-carboxamides and analogues thereof |
| Authors of publication | Mugnaini, Claudia; Pedani, Valentina; Giunta, Daniela; Sechi, Barbara; Solinas, Maurizio; Casti, Alberto; Castelli, Maria Paola; Giorgi, Gianluca; Corelli, Federico |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| Journal volume | 4 |
| Journal issue | 4 |
| Pages of publication | 1782 |
| a | 7.0093 ± 0.0005 Å |
| b | 11.713 ± 0.0009 Å |
| c | 13.5092 ± 0.0009 Å |
| α | 95.828 ± 0.006° |
| β | 99.665 ± 0.006° |
| γ | 96.264 ± 0.006° |
| Cell volume | 1078.67 ± 0.14 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1165 |
| Residual factor for significantly intense reflections | 0.0403 |
| Weighted residual factors for significantly intense reflections | 0.069 |
| Weighted residual factors for all reflections included in the refinement | 0.0789 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.74 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7239389.cif |
| 244676 | 2019-11-28 | cif/ Adding structures of 7239387, 7239388, 7239389 via cif-deposit CGI script. |
7239389.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
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.
Users of the data should acknowledge the original authors of the
structural data.