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Information card for entry 7225085
Preview
| Coordinates | 7225085.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H16 O3 |
|---|---|
| Calculated formula | C22 H16 O3 |
| SMILES | O1c2c(c3c(OC1)ccc1c3cccc1)c1cc(OC)ccc1cc2 |
| Title of publication | Synthesis of enantiomerically pure helicene-like mono 1,3-oxazines from 1,1’-binaphthyl-2,2’,7-triol and study of their chiroptical properties |
| Authors of publication | Bedekar, Ashutosh; Mothuku, Shyam Sundar |
| Journal of publication | RSC Adv. |
| Year of publication | 2016 |
| a | 9.9608 ± 0.0003 Å |
| b | 9.4348 ± 0.0003 Å |
| c | 10.0343 ± 0.0003 Å |
| α | 90° |
| β | 113.748 ± 0.004° |
| γ | 90° |
| Cell volume | 863.16 ± 0.05 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0391 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for all reflections included in the refinement | 0.1175 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.6369 |
| Diffraction radiation wavelength | 1.54184 Å |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7225085.cif |
| 182479 | 2016-05-04 | cif/ Adding structures of 7225083, 7225084, 7225085 via cif-deposit CGI script. |
7225085.cif |
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Users of the data should acknowledge the original authors of the
structural data.