Information card for entry 4037503

Structure parameters

• Chemical name: (2R*,12S*)-2-Butyl-14,14-bis(methoxycarbonyl)-9,9-dimethyl-12- phenylsulfonyltricyclo[9.4.0.03,8]tetradeca-1(15),3,5,7,10-tetraene
• Formula: C31 H36 O6 S
• Calculated formula: C31 H36 O6 S
• SMILES: S(=O)(=O)([C@@H]1C2=CC(c3ccccc3[C@H](C2=CC(C(=O)OC)(C1)C(=O)OC)CCCC)(C)C)c1ccccc1.S(=O)(=O)([C@H]1C2=CC(c3ccccc3[C@@H](C2=CC(C(=O)OC)(C1)C(=O)OC)CCCC)(C)C)c1ccccc1
• Title of publication: Mechanistic Investigation of Rh^I-Catalyzed Cycloisomerization of Benzylallene-Internal Alkynes via C-H Activation.
• Authors of publication: Kawaguchi, Yasuaki; Yasuda, Shigeo; Mukai, Chisato
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 14
• Pages of publication: 7666 - 7674
• a: 11.711 ± 0.003 Å
• b: 9.334 ± 0.002 Å
• c: 25.458 ± 0.006 Å
• α: 90°
• β: 99.53 ± 0.006°
• γ: 90°
• Cell volume: 2744.4 ± 1.1 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.3107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No