Information card for entry 1501941

Structure parameters

• Formula: C31 H32 O8
• Calculated formula: C31 H32 O8
• SMILES: C1(=Cc2c(c3c([C@H]1[C@@H](C(=O)OC)c1ccccc1)cc(c(c3)OC)OC)cc(c(c2)OC)OC)C(=O)OCC.C1(=Cc2c(c3c([C@@H]1[C@H](C(=O)OC)c1ccccc1)cc(c(c3)OC)OC)cc(c(c2)OC)OC)C(=O)OCC
• 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: 11.3375 ± 0.0008 Å
• b: 11.6675 ± 0.0007 Å
• c: 11.8998 ± 0.0008 Å
• α: 100.468 ± 0.003°
• β: 109.907 ± 0.003°
• γ: 106.463 ± 0.004°
• Cell volume: 1350.14 ± 0.17 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 0.928
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No