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Information card for entry 7204285
Preview
Coordinates | 7204285.cif |
---|---|
Original paper (by DOI) | HTML |
External links | ChemSpider |
Formula | C20 H16 Cl2 O2 |
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Calculated formula | C20 H16 Cl2 O2 |
SMILES | ClC1=Cc2cccc3[C@H](OC)C(=Cc4cccc([C@H]1OC)c4c23)Cl.ClC1=Cc2cccc3[C@@H](OC)C(=Cc4cccc([C@@H]1OC)c4c23)Cl |
Title of publication | The stereochemistry of the stable conformational diastereomers in substituted dihydrodibenzo[ef,kl]heptalenes, the doubly bridged biphenyls. Synthesis, structural elucidation and barrier to conformational diastereomerismElectronic supplementary information (ESI) available: Tables I‒III comparing X-ray structural data for 2Aendo‒exo, 1Aendo‒exo and 1Aexo‒exo with AM1 calculations. See http://www.rsc.org/suppdata/p2/b1/b109336n/ |
Authors of publication | Rashidi-Ranjbar, Parviz; Kianmehr, Ebrahim; Wang, Sue-Lein; Liao, Fen-Ling |
Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
Year of publication | 2002 |
Journal issue | 3 |
Pages of publication | 545 |
a | 9.5229 ± 0.0002 Å |
b | 17.2091 ± 0.0003 Å |
c | 10.3702 ± 0.0001 Å |
α | 90° |
β | 95.096 ± 0.001° |
γ | 90° |
Cell volume | 1692.76 ± 0.05 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 4 |
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 | 0.0601 |
Residual factor for significantly intense reflections | 0.0431 |
Weighted residual factors for significantly intense reflections | 0.1189 |
Weighted residual factors for all reflections included in the refinement | 0.1277 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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