Information card for entry 7155587

Structure parameters

• Formula: C22 H21 N O3
• Calculated formula: C22 H21 N O3
• SMILES: O=C1N(c2c([C@]31[C@H]([C@@H]3c1ccccc1)C(=O)OCC)cccc2)CC=C.O=C1N(c2c([C@@]31[C@@H]([C@H]3c1ccccc1)C(=O)OCC)cccc2)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: 9.9666 ± 0.0005 Å
• b: 17.1779 ± 0.0008 Å
• c: 11.1475 ± 0.0005 Å
• α: 90°
• β: 111.554 ± 0.002°
• γ: 90°
• Cell volume: 1775.05 ± 0.15 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No