Information card for entry 7157419

Structure parameters

• Chemical name: P21212
• Formula: C17 H16 O4 S
• Calculated formula: C17 H16 O4 S
• Title of publication: Organocatalytic asymmetric addition of thioglycolates to o-quinone methides: a route to 5-substituted-5H-benzoxathiepine-2(3H)-ones.
• Authors of publication: Gharui, Chandan; Prakash, Satya; Chopra, Deepak; Pan, Subhas Chandra
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 2828 - 2833
• a: 7.969 ± 0.003 Å
• b: 34.663 ± 0.014 Å
• c: 5.361 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1480.9 ± 1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1558
• Residual factor for significantly intense reflections: 0.0762
• Weighted residual factors for significantly intense reflections: 0.1546
• Weighted residual factors for all reflections included in the refinement: 0.1915
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No