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Information card for entry 1555099
Preview
| Coordinates | 1555099.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H14 F N3 O2 |
|---|---|
| Calculated formula | C23 H14 F N3 O2 |
| SMILES | o1c2ccccc2cc(c2nnn(c2c2ccccc2)c2ccc(F)cc2)c1=O |
| Title of publication | Reaction engineering and photophysical studies of fully enriched C-vinyl-1,2,3-triazoles |
| Authors of publication | Surendra Reddy, G.; Ramachary, Dhevalapally B. |
| Journal of publication | Organic Chemistry Frontiers |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 21 |
| Pages of publication | 3620 |
| a | 9.293 ± 0.005 Å |
| b | 13.946 ± 0.005 Å |
| c | 16.068 ± 0.005 Å |
| α | 114.567 ± 0.005° |
| β | 99.86 ± 0.005° |
| γ | 93.392 ± 0.005° |
| Cell volume | 1846.1 ± 1.3 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 | 0.0733 |
| Residual factor for significantly intense reflections | 0.0461 |
| Weighted residual factors for significantly intense reflections | 0.1047 |
| Weighted residual factors for all reflections included in the refinement | 0.1164 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1555099.cif |
| 273808 | 2022-03-18 | cif/1: Fixing Z values and formulae |
1555099.cif |
| 238319 | 2019-11-24 | cif/ Adding structures of 1555097, 1555098, 1555099 via cif-deposit CGI script. |
1555099.cif |
All data in the COD and the database itself are dedicated to the
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CC0
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.
Users of the data should acknowledge the original authors of the
structural data.