Information card for entry 7155586

Structure parameters

• Formula: C15 H14 Cl N O3
• Calculated formula: C15 H14 Cl N O3
• SMILES: Clc1ccc2N(C(=O)[C@@]3(c2c1)[C@H](C3)C(=O)OC)CC=C.Clc1ccc2N(C(=O)[C@]3(c2c1)[C@@H](C3)C(=O)OC)CC=C
• Title of publication: Lanthanide amide-catalyzed one-pot functionalization of isatins: synthesis of spiro[cyclopropan-1,3′-oxindoles] and 2-oxoindolin-3-yl phosphates
• Authors of publication: Peng, Cheng; Zhai, Jiaojiao; Xue, Mingqiang; Xu, Fan
• Journal of publication: Org. Biomol. Chem.
• Year of publication: 2017
• a: 10.8908 ± 0.0004 Å
• b: 11.0249 ± 0.0004 Å
• c: 13.2194 ± 0.0005 Å
• α: 88.096 ± 0.002°
• β: 71.104 ± 0.002°
• γ: 72.794 ± 0.002°
• Cell volume: 1431.06 ± 0.09 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0994
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No