Information card for entry 4515973

Structure parameters

• Formula: C40 H33 N O2
• Calculated formula: C40 H33 N O2
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3ccccc13)[C@H](C(=O)c1ccc(C)cc1)CC(=C(C2)c1ccccc1)c1ccccc1.c1ccccc1CN1C(=O)[C@]2(c3ccccc13)[C@@H](C(=O)c1ccc(C)cc1)CC(=C(C2)c1ccccc1)c1ccccc1
• Title of publication: HOAc-Mediated Domino Diels-Alder Reaction for Synthesis of Spiro[cyclohexane-1,3'-indolines] in Ionic Liquid [Bmim]Br.
• Authors of publication: Yang, Ren-Yin; Sun, Jing; Yan, Chao-Guo
• Journal of publication: ACS omega
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: 5406 - 5416
• a: 10.7035 ± 0.0008 Å
• b: 11.4095 ± 0.0009 Å
• c: 14.0481 ± 0.001 Å
• α: 73.172 ± 0.002°
• β: 79.467 ± 0.002°
• γ: 69.183 ± 0.002°
• Cell volume: 1528.8 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No