Information card for entry 7154238

Structure parameters

• Formula: C18 H19 N O4
• Calculated formula: C18 H19 N O4
• SMILES: CC1=CC(=O)[C@]2([C@@H](C1)C(=O)OCC)C(=O)N(C)c1ccccc21.CC1=CC(=O)[C@@]2([C@H](C1)C(=O)OCC)C(=O)N(C)c1ccccc21
• Title of publication: N-heterocyclic carbene-catalyzed [4 + 2] cyclization of 2-bromo-2-enal with 3-alkylenyloxindoles: efficient assembly of spirocarbocyclic oxindole.
• Authors of publication: Xie, Yuanwei; Que, Yonglei; Li, Tuanjie; Zhu, Ling; Yu, Chenxia; Yao, Changsheng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2015
• Journal volume: 13
• Journal issue: 6
• Pages of publication: 1829 - 1835
• a: 26.4067 ± 0.0019 Å
• b: 8.6803 ± 0.0006 Å
• c: 13.9116 ± 0.001 Å
• α: 90°
• β: 97.632 ± 0.003°
• γ: 90°
• Cell volume: 3160.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1178
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No