Information card for entry 1555226

Structure parameters

• Formula: C28 H24 N2 O3 S
• Calculated formula: C28 H24 N2 O3 S
• SMILES: S=C1N[C@@]2(c3c(N(C2=O)C)cccc3)C(=C1C(=O)c1ccccc1)c1ccccc1.O=C(C)C
• Title of publication: Catalytic Asymmetric [3 + 2] Cyclization Reactions of 3-Isothiocyanato Oxindoles and Alkynyl Ketones Via an in Situ Generated Magnesium Catalyst.
• Authors of publication: Wang, Linqing; Yang, Dongxu; Li, Dan; Liu, Xihong; Zhao, Qian; Zhu, Ranran; Zhang, Bangzhi; Wang, Rui
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 17
• Pages of publication: 4260 - 4263
• a: 8.9629 ± 0.0004 Å
• b: 14.1297 ± 0.0008 Å
• c: 18.6198 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2358.1 ± 0.2 ų
• Cell temperature: 295.42 ± 0.1 K
• Ambient diffraction temperature: 295.42 ± 0.1 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: 0.0578
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.0877
• Weighted residual factors for all reflections included in the refinement: 0.0957
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No