Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2020283
Preview
| Coordinates | 2020283.cif |
|---|---|
| Structure factors | 2020283.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 6<i>H</i>-Spiro[pyrazolo[1,5-<i>c</i>]quinazoline-5,4'-thiochroman] |
|---|---|
| Formula | C18 H15 N3 S |
| Calculated formula | C18 H15 N3 S |
| SMILES | c1cnn2C3(Nc4ccccc4c12)CCSc1ccccc31 |
| Title of publication | (5<i>RS</i>)-6<i>H</i>-Spiro[pyrazolo[1,5-<i>c</i>]quinazoline-5,4'-thiochroman]: efficient synthesis under mild conditions, molecular structure and supramolecular assembly |
| Authors of publication | Quiroga, Jairo; Gálvez, Jaime; Cobo, Justo; Glidewell, Christopher |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 11 |
| a | 12.5223 ± 0.0008 Å |
| b | 7.6646 ± 0.0004 Å |
| c | 15.1729 ± 0.0013 Å |
| α | 90° |
| β | 101.044 ± 0.004° |
| γ | 90° |
| Cell volume | 1429.3 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0596 |
| Residual factor for significantly intense reflections | 0.0451 |
| Weighted residual factors for significantly intense reflections | 0.1112 |
| Weighted residual factors for all reflections included in the refinement | 0.1214 |
| 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 |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2020283.cif 2020283.hkl |
| 181872 | 2016-04-06 | hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02 |
2020283.cif 2020283.hkl |
| 169873 | 2015-10-30 | cif/ hkl/ Adding structures of 2020283 via cif-deposit CGI script. |
2020283.cif 2020283.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.