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Information card for entry 8105089
Preview
| Coordinates | 8105089.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H12 I N3 O2 |
|---|---|
| Calculated formula | C15 H12 I N3 O2 |
| SMILES | Ic1cnn2c1ncc(c2)c1ccc(cc1)CC(=O)OC |
| Title of publication | Crystal structure of methyl 2-(4-(3-iodopyrazolo[1,5-a]pyrimidin-6-yl)phenyl)acetate, C15H12IN3O2 |
| Authors of publication | Fang, Bo; Jiang, Fang Fang; Meng, Jiang Ping |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2020 |
| Journal volume | 235 |
| Journal issue | 2 |
| Pages of publication | 301 - 302 |
| a | 4.511 ± 0.002 Å |
| b | 11.891 ± 0.006 Å |
| c | 14.557 ± 0.007 Å |
| α | 109.709 ± 0.009° |
| β | 96.971 ± 0.009° |
| γ | 97.054 ± 0.009° |
| Cell volume | 718.4 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.067 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0966 |
| Weighted residual factors for all reflections included in the refinement | 0.1052 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.99 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274753 (current) | 2022-04-28 | cif/ Adding structures of 8105089 via cif-deposit CGI script. |
8105089.cif |
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Users of the data should acknowledge the original authors of the
structural data.