Information card for entry 7101589

Structure parameters

• Formula: C35 H39 Cl3 O8
• Calculated formula: C35 H39 Cl3 O8
• SMILES: [C@H]1([C@@H](CCc2c3ccccc3ccc12)OC(=O)[C@]12OC(=O)[C@@](CC1)(C)C2(C)C)OC(=O)[C@]12OC(=O)[C@@](CC1)(C)C2(C)C.C(Cl)(Cl)Cl
• Title of publication: Dioxygenase-catalysed dihydroxylation of arene cis-dihydrodiols and acetonide derivatives: a new approach to the synthesis of enantiopure tetraoxygenated bioproducts from arenes
• Authors of publication: Boyd, Derek R.; Sharma, Narain D.; Belhocine, Tayeb; Malone, John F.; McGregor, Stuart; Allen, Christopher C. R.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 47
• Pages of publication: 4934 - 4936
• a: 11.634 ± 0.002 Å
• b: 12.065 ± 0.002 Å
• c: 50.23 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7050 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0995
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.177
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No