Information card for entry 4515974

Structure parameters

• Formula: C40 H32 Cl N O2
• Calculated formula: C40 H32 Cl N O2
• SMILES: C1C(=C(C[C@]2([C@@H]1C(=O)c1ccc(C)cc1)C(=O)N(c1c2cc(cc1)Cl)Cc1ccccc1)c1ccccc1)c1ccccc1.C1C(=C(C[C@@]2([C@H]1C(=O)c1ccc(C)cc1)C(=O)N(c1c2cc(cc1)Cl)Cc1ccccc1)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: 10.5416 ± 0.0008 Å
• b: 12.2467 ± 0.0009 Å
• c: 14.2079 ± 0.0011 Å
• α: 68.214 ± 0.002°
• β: 81.502 ± 0.003°
• γ: 69.115 ± 0.002°
• Cell volume: 1591.1 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2065
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1654
• Weighted residual factors for all reflections included in the refinement: 0.2081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No