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Information card for entry 7117054
Preview
| Coordinates | 7117054.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (Z)-12-(2,2-Dimethylpropylidene)-2-methyl-5,6,7,12-tetrahydro-dibenzo[a,d]cyclooctene |
|---|---|
| Formula | C22 H26 |
| Calculated formula | C22 H26 |
| SMILES | c1c2/C(=C\C(C)(C)C)c3c(cccc3)CCCc2ccc1C |
| Title of publication | Construction of dibenzo-fused seven- to nine-membered carbocycles via Bronsted acid-promoted intramolecular Friedel-Crafts-type alkenylation |
| Authors of publication | Takashi Otani; Kanako Ueki; Kinryo Cho; Kan Kanai; Kotaro Tateno; Takao Saito |
| Journal of publication | Chem.Commun. |
| Year of publication | 2015 |
| Journal volume | 51 |
| Pages of publication | 7895 |
| a | 12.4844 ± 0.0007 Å |
| b | 8.092 ± 0.0005 Å |
| c | 17.7356 ± 0.0011 Å |
| α | 90° |
| β | 92.499 ± 0.001° |
| γ | 90° |
| Cell volume | 1790.01 ± 0.19 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 2 |
| 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 | 0.0687 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1539 |
| Weighted residual factors for all reflections included in the refinement | 0.1678 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301857 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/11/ Each referenced PubChem compound corresponds to the full crystal structure. |
7117054.cif |
| 180284 | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/70. |
7117054.cif |
| 135381 | 2015-04-27 | cif/ Adding structures of 7117054, 7117055 via cif-deposit CGI script. |
7117054.cif |
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Users of the data should acknowledge the original authors of the
structural data.