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Information card for entry 1513748
Preview
| Coordinates | 1513748.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C27 H24 O4 |
|---|---|
| Calculated formula | C27 H24 O4 |
| SMILES | O=C1O[C@@H](C)C[C@H](OC(=O)[C@]23[C@]41[C@H]1c5ccccc5[C@H]5[C@@H]4[C@@H]3[C@H]5c3c([C@@H]21)cccc3)C |
| Title of publication | Synthesis of diastereometrically pure cubane-like photodimers from 2,4-pentanediyl-bis-2-naphthoates. |
| Authors of publication | Cheng, Su-Fang; Chen, Bin; Yang, Xiu-Jie; Luo, Lin; Zhang, Li-Ping; Wu, Li-Zhu; Tung, Chen-Ho |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2014 |
| Journal volume | 13 |
| Journal issue | 2 |
| Pages of publication | 261 - 265 |
| a | 13.9039 ± 0.0012 Å |
| b | 8.8277 ± 0.0008 Å |
| c | 16.789 ± 0.0016 Å |
| α | 90° |
| β | 93.294 ± 0.006° |
| γ | 90° |
| Cell volume | 2057.3 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0482 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0955 |
| Weighted residual factors for all reflections included in the refinement | 0.1001 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1513748.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1513748.cif |
| 105760 | 2014-03-12 | cif/ Adding structures of 1513748 via cif-deposit CGI script. |
1513748.cif |
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Users of the data should acknowledge the original authors of the
structural data.