Information card for entry 7156791

Structure parameters

• Formula: C18 H18 O5 S
• Calculated formula: C18 H18 O5 S
• Title of publication: Acid catalysed rearrangement of isobenzofurans to angularly fused phthalides.
• Authors of publication: Chinta, Bhavani Shankar; Gandhi, Soniya; Baire, Beeraiah
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2019
• Journal volume: 17
• Journal issue: 19
• Pages of publication: 4715 - 4719
• a: 8.4865 ± 0.0004 Å
• b: 8.5936 ± 0.0004 Å
• c: 13.0039 ± 0.0006 Å
• α: 71.285 ± 0.002°
• β: 82.909 ± 0.002°
• γ: 65.007 ± 0.002°
• Cell volume: 814.03 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0548
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.1038
• Weighted residual factors for all reflections included in the refinement: 0.1158
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No