Information card for entry 7101721

Structure parameters

• Formula: C19 H24 O6
• Calculated formula: C19 H24 O6
• SMILES: O1CCO[C@@H](C(=O)[C@H]2CCCC[C@]12OC)[C@@H](O)c1ccc(cc1)C=O.O1CCO[C@H](C(=O)[C@@H]2CCCC[C@@]12OC)[C@H](O)c1ccc(cc1)C=O
• Title of publication: Multicomponent reactions involving tricyclooxonium ylide intermediate: diastereoselective synthesis of mono- and bisalkoxyoctahydro-1,4-benzodioxocin-6(5H)-one frameworks.
• Authors of publication: Muthusamy, Sengodagounder; Krishnamurthi, Janagiraman; Suresh, Eringathodi
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 8
• Pages of publication: 861 - 863
• a: 9.6678 ± 0.0014 Å
• b: 11.1324 ± 0.0017 Å
• c: 16.858 ± 0.003 Å
• α: 90°
• β: 101.138 ± 0.003°
• γ: 90°
• Cell volume: 1780.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• 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: 0.1063
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1919
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No