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Information card for entry 7225084
Preview
| Coordinates | 7225084.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C31 H25 N O3 |
|---|---|
| Calculated formula | C31 H25 N O3 |
| SMILES | O1c2c(c3c4c5CN(COc5ccc4ccc3OC1)[C@@H](C)c1ccccc1)c1c(cccc1)cc2 |
| 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 | 9.0291 ± 0.0003 Å |
| b | 12.1317 ± 0.0004 Å |
| c | 21.5315 ± 0.0009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2358.52 ± 0.15 Å3 |
| Cell temperature | 295 K |
| Ambient diffraction temperature | 295 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.052 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.807 |
| 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. |
7225084.cif |
| 182479 | 2016-05-04 | cif/ Adding structures of 7225083, 7225084, 7225085 via cif-deposit CGI script. |
7225084.cif |
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Users of the data should acknowledge the original authors of the
structural data.