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Information card for entry 4030077
Preview
| Coordinates | 4030077.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H28 N2 |
|---|---|
| Calculated formula | C34 H28 N2 |
| SMILES | c1ccc2c(c3c(c4c2cccn4)C2([C@H]4[C@H]5C3(c3ccccc3)[C@H](CC5)[C@@H]2CC4)c2ccccc2)n1 |
| Title of publication | Deformative Transition of the Menschutkin Reaction and Helical Atropisomers in a Congested Polyheterocyclic System. |
| Authors of publication | Chang, Yung-Yu; Ho, Tse-Lok; Chung, Wen-Sheng |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 21 |
| Pages of publication | 9970 |
| a | 12.9576 ± 0.0008 Å |
| b | 14.6324 ± 0.0009 Å |
| c | 14.6459 ± 0.0016 Å |
| α | 99.246 ± 0.004° |
| β | 102.984 ± 0.004° |
| γ | 113.991 ± 0.003° |
| Cell volume | 2371 ± 0.3 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0731 |
| Residual factor for significantly intense reflections | 0.0489 |
| Weighted residual factors for significantly intense reflections | 0.1201 |
| Weighted residual factors for all reflections included in the refinement | 0.1393 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301828 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030077.cif |
| 178479 | 2016-03-21 | cif/4/03/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/03/00. |
4030077.cif |
| 127165 | 2014-11-12 | cif/ Updating files of 4030076, 4030077, 4030078, 4030079 Original log message: Adding full bibliography for 4030076--4030079.cif. |
4030077.cif |
| 125616 | 2014-10-21 | cif/ Adding structures of 4030077 via cif-deposit CGI script. |
4030077.cif |
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Users of the data should acknowledge the original authors of the
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