Information card for entry 4030697

Structure parameters

• Formula: C22 H23 Cl O3 S
• Calculated formula: C22 H23 Cl O3 S
• SMILES: Clc1ccc(C(=O)[C@@H]2C[C@H](S[C@H]2CC(=O)OCC)c2ccc(cc2)C)cc1
• Title of publication: Diastereoselective Synthesis of Substituted Tetrahydrothiophenes and -thiopyrans via Thia-Prins Cyclization Reaction.
• Authors of publication: Borah, Madhurjya; Gogoi, Paramartha; Indukuri, Kiran; Saikia, Anil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 5
• Pages of publication: 2641 - 2648
• a: 5.7035 ± 0.0002 Å
• b: 7.8753 ± 0.0003 Å
• c: 45.6289 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2049.5 ± 0.13 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No