Information card for entry 7155585

Structure parameters

• Formula: C15 H14 Br N O3
• Calculated formula: C15 H14 Br N O3
• SMILES: Brc1cccc2N(C(=O)[C@]3(c12)C[C@@H]3C(=O)OC)CC=C.Brc1cccc2N(C(=O)[C@@]3(c12)C[C@H]3C(=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: 10.1366 ± 0.0008 Å
• b: 13.6377 ± 0.001 Å
• c: 10.5947 ± 0.0008 Å
• α: 90°
• β: 97.508 ± 0.002°
• γ: 90°
• Cell volume: 1452.05 ± 0.19 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No