Information card for entry 7204287

Structure parameters

• Formula: C20 H16 Cl2 O2
• Calculated formula: C20 H16 Cl2 O2
• SMILES: ClC1=Cc2c3c4c([C@H]1OC)cccc4[C@H](OC)C(=Cc3ccc2)Cl.ClC1=Cc2c3c4c([C@@H]1OC)cccc4[C@@H](OC)C(=Cc3ccc2)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: 12.3267 ± 0.0003 Å
• b: 12.841 ± 0.0001 Å
• c: 11.7222 ± 0.0002 Å
• α: 90°
• β: 111.53°
• γ: 90°
• Cell volume: 1726.01 ± 0.05 ų
• 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: 0.067
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No