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Information card for entry 4030076
Preview
| Coordinates | 4030076.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34.16667 H36.33333 B2 Cl0.3333 N2 |
|---|---|
| Calculated formula | C34.1667 H36.3333 B2 Cl0.333333 N2 |
| SMILES | [BH3][n]1ccccc1C1=C(c2cccc[n]2[BH3])C2(c3ccccc3)[C@@H]3CC[C@H]2[C@H]2CC[C@@H]3C12c1ccccc1.C(Cl)Cl |
| 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 | 13.1252 ± 0.0003 Å |
| b | 32.368 ± 0.0008 Å |
| c | 41.4449 ± 0.001 Å |
| α | 90° |
| β | 95.42 ± 0.001° |
| γ | 90° |
| Cell volume | 17528.6 ± 0.7 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.154 |
| Residual factor for significantly intense reflections | 0.092 |
| Weighted residual factors for significantly intense reflections | 0.2742 |
| Weighted residual factors for all reflections included in the refinement | 0.3106 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.987 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 302841 (current) | 2025-10-09 | Fixing Z values and formulae |
4030076.cif |
| 301828 | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure. |
4030076.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. |
4030076.cif |
| 127165 | 2014-11-12 | cif/ Updating files of 4030076, 4030077, 4030078, 4030079 Original log message: Adding full bibliography for 4030076--4030079.cif. |
4030076.cif |
| 125615 | 2014-10-21 | cif/ Adding structures of 4030076 via cif-deposit CGI script. |
4030076.cif |
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