Information card for entry 4037105

Structure parameters

• Common name: citreoviranol
• Chemical name: (2'S,4'R6'S)-spiro[6,8-dimethoxyisochroman-1-one-3,6'-2'-methyloxan-4'-ol]
• Formula: C15 H18 O6
• Calculated formula: C7.5 H9 O3.5
• SMILES: C1(=O)c2c(C[C@@]3(C[C@@H](C[C@H](C)O3)O)O1)cc(cc2O)OC.O
• Title of publication: Total Synthesis of the Resorcyclic Acid Lactone Spiroketal Citreoviranol.
• Authors of publication: Quach, Rachelle; Furkert, Daniel P.; Brimble, Margaret A.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 18
• Pages of publication: 8343 - 8350
• a: 7.1669 ± 0.0004 Å
• b: 7.6027 ± 0.0004 Å
• c: 13.8637 ± 0.0008 Å
• α: 94.992 ± 0.004°
• β: 92.691 ± 0.004°
• γ: 93.826 ± 0.004°
• Cell volume: 749.8 ± 0.07 ų
• Cell temperature: 372 ± 2 K
• Ambient diffraction temperature: 372 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1203
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No