Information card for entry 1501940

Structure parameters

• Formula: C28 H32 Cl2 O8
• Calculated formula: C28 H32 Cl2 O8
• SMILES: CCOC(=O)C1=Cc2cc(OC)c(cc2c2c([C@@H]1[C@H]1CC(OC1=O)C)cc(OC)c(c2)OC)OC.ClCCl.CCOC(=O)C1=Cc2cc(OC)c(cc2c2c([C@H]1[C@@H]1CC(OC1=O)C)cc(OC)c(c2)OC)OC.ClCCl
• Title of publication: Novel domino oxidative coupling: C-C bond formation sequence to highly functionalized dibenzo[a,c]cycloheptenes.
• Authors of publication: Hackeloer, Kristina; Schnakenburg, Gregor; Waldvogel, Siegfried R.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 916 - 919
• a: 10.7883 ± 0.0005 Å
• b: 11.9051 ± 0.0007 Å
• c: 12.1487 ± 0.0006 Å
• α: 105.439 ± 0.003°
• β: 94.654 ± 0.003°
• γ: 109.697 ± 0.003°
• Cell volume: 1390.7 ± 0.13 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No