Information card for entry 4515972

Structure parameters

• Formula: C30 H29 N O2
• Calculated formula: C30 H29 N O2
• SMILES: c1ccccc1CN1C(=O)[C@@]2(c3ccccc13)[C@H](C(=O)c1ccc(C)cc1)CC(=C(C)C2)C.c1ccccc1CN1C(=O)[C@]2(c3ccccc13)[C@@H](C(=O)c1ccc(C)cc1)CC(=C(C)C2)C
• 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: 9.3213 ± 0.0009 Å
• b: 10.4713 ± 0.0009 Å
• c: 13.69 ± 0.0012 Å
• α: 74.53 ± 0.003°
• β: 72.545 ± 0.003°
• γ: 75.112 ± 0.003°
• Cell volume: 1205.56 ± 0.19 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: 0.0962
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1437
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No