Information card for entry 7155123

Structure parameters

• Formula: C18 H16 O S
• Calculated formula: C18 H16 O S
• SMILES: S1[C@@H](c2ccccc2)CC(=CC1)C(=O)c1ccccc1
• Title of publication: Catalytic asymmetric [3 + 3] annulation of cyclopropanes with mercaptoacetaldehyde.
• Authors of publication: Fu, Xuan; Lin, Lili; Xia, Yong; Zhou, Pengfei; Liu, Xiaohua; Feng, Xiaoming
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2016
• Journal volume: 14
• Journal issue: 25
• Pages of publication: 5914 - 5917
• a: 5.7389 ± 0.0004 Å
• b: 11.4338 ± 0.0008 Å
• c: 22.2456 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1459.7 ± 0.19 ų
• Cell temperature: 207 ± 70 K
• Ambient diffraction temperature: 207 ± 70 K
• Number of distinct elements: 4
• 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: 0.0467
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1019
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No