Information card for entry 7153926

Structure parameters

• Formula: C16 H17 Br O3 S
• Calculated formula: C16 H17 Br O3 S
• SMILES: BrC1=C[C@H]2C(=O)C(OC)(OC)[C@@H]1C[C@H]2Sc1ccccc1.BrC1=C[C@@H]2C(=O)C(OC)(OC)[C@H]1C[C@@H]2Sc1ccccc1
• Title of publication: Diels-Alder reactions of 4-halo masked o-benzoquinones. Experimental and theoretical investigations.
• Authors of publication: Surasani, Seshi Reddy; Parumala, Santosh Kumar Reddy; Peddinti, Rama Krishna
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 5656 - 5668
• a: 10.6073 ± 0.0017 Å
• b: 7.7726 ± 0.0013 Å
• c: 21.494 ± 0.003 Å
• α: 90°
• β: 119.15 ± 0.006°
• γ: 90°
• Cell volume: 1547.7 ± 0.4 ų
• Cell temperature: 240 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 5
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No