Information card for entry 4031725

Structure parameters

• Formula: C26 H21 Cl N2 O2 S
• Calculated formula: C26 H21 Cl N2 O2 S
• SMILES: S1/C(=N\c2cc(Cl)ccc2)[C@]2(C(=O)c3ccccc3CC2)[C@@H](c2ccc(cc2)C)C\1=N\O
• Title of publication: Enantioselective Construction of Polyfunctionalized Spiroannulated Dihydrothiophenes via a Formal Thio [3+2] Cyclization.
• Authors of publication: Zeng, Xue-Mei; Meng, Chang-Yu; Bao, Jia-Xin; Xu, Dong-Cheng; Xie, Jian-Wu; Zhu, Wei-Dong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 22
• Pages of publication: 11521 - 11528
• a: 10.0744 ± 0.0003 Å
• b: 10.4491 ± 0.0003 Å
• c: 21.6791 ± 0.0006 Å
• α: 90°
• β: 95.102 ± 0.002°
• γ: 90°
• Cell volume: 2273.08 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0487
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No