Information card for entry 7158266

Structure parameters

• Formula: C13 H13 N O4
• Calculated formula: C13 H13 N O4
• SMILES: O1C(=O)[C@@]2(c3c(N(C)C2=O)ccc(OC)c3)CC1
• Title of publication: Copper(i)-catalyzed asymmetric intramolecular C-arylation with ureas as the additives: highly enantioselective formation of spirooxindoles
• Authors of publication: Ma, Haowen; Feng, Jiajie; Zhou, Wei; Chen, Chen; Deng, Zhuoji; Zhou, Fengtao; Ouyang, Yifan; Zhang, Xinhao; Cai, Qian
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 34
• Pages of publication: 7480 - 7484
• a: 6.94293 ± 0.00012 Å
• b: 9.02763 ± 0.00016 Å
• c: 18.0531 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1131.54 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.0315
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No