Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4026296
Preview
| Coordinates | 4026296.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C32 H34 N2 O4 |
|---|---|
| Calculated formula | C32 H34 N2 O4 |
| SMILES | Oc1cc(c(c2c3c(ccc2)cccc3c2cc(c(O)cc2C)/C=N/[C@@H](CO)C)cc1/C=N/[C@H](C)CO)C.Oc1cc(c(c2c3c(ccc2)cccc3c2cc(c(O)cc2C)/C=N/[C@H](CO)C)cc1/C=N/[C@@H](C)CO)C |
| Title of publication | Synthesis, Conformational Stability, and Asymmetric Transformation of Atropisomeric 1,8-Bisphenolnaphthalenes |
| Authors of publication | Marwan W. Ghosn; Christian Wolf |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 3888 - 3897 |
| a | 22.34 ± 0.002 Å |
| b | 6.8469 ± 0.0006 Å |
| c | 17.6753 ± 0.0016 Å |
| α | 90° |
| β | 100.956 ± 0.001° |
| γ | 90° |
| Cell volume | 2654.3 ± 0.4 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/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1284 |
| Residual factor for significantly intense reflections | 0.0987 |
| Weighted residual factors for significantly intense reflections | 0.2619 |
| Weighted residual factors for all reflections included in the refinement | 0.2788 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026296.cif |
| 178441 | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/62. |
4026296.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026296.cif |
| 38648 | 2012-03-05 | ../uploads/cif-deposit/cod/cif Adding structures of 4026296 via cif-deposit CGI script. |
4026296.cif |
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.