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Information card for entry 4123262
Preview
| Coordinates | 4123262.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H16 |
|---|---|
| Calculated formula | C23 H16 |
| SMILES | c1ccc([C@H]2c3c4ccccc4ccc3c3ccccc23)cc1 |
| Title of publication | Traceless Directing Groups in Radical Cascades: From Oligoalkynes to Fused Helicenes without Tethered Initiators. |
| Authors of publication | Pati, Kamalkishore; Dos Passos Gomes, Gabriel; Harris, Trevor; Hughes, Audrey; Phan, Hoa; Banerjee, Tanmay; Hanson, Kenneth; Alabugin, Igor V. |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 3 |
| Pages of publication | 1165 - 1180 |
| a | 10.4301 ± 0.0014 Å |
| b | 6.0297 ± 0.0008 Å |
| c | 12.7142 ± 0.0017 Å |
| α | 90° |
| β | 108.918 ± 0.001° |
| γ | 90° |
| Cell volume | 756.41 ± 0.18 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0413 |
| Residual factor for significantly intense reflections | 0.0399 |
| Weighted residual factors for significantly intense reflections | 0.106 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4123262.cif |
| 179034 | 2016-03-22 | cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/32. |
4123262.cif |
| 130652 | 2015-02-04 | cif/ Updating files of 4123261, 4123262, 4123263, 4123264 Original log message: Adding full bibliography for 4123261--4123264.cif. |
4123262.cif |
| 129841 | 2015-01-17 | cif/ Adding structures of 4123262 via cif-deposit CGI script. |
4123262.cif |
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Users of the data should acknowledge the original authors of the
structural data.