Information card for entry 4108811

Structure parameters

• Common name: KY4-106
• Chemical name: methyl (1R*,7S*)-1-(1-oxoethyl)-2-methylene-7-phenylcycloheptanecarboxylate
• Formula: C19 H22 O3
• Calculated formula: C18 H22 O3
• SMILES: CC(=O)[C@@]1(C(=O)OC)C(=C)CCCC[C@@H]1c1ccccc1.CC(=O)[C@]1(C(=O)OC)C(=C)CCCC[C@H]1c1ccccc1
• Title of publication: Efficient Formation of Ring Structures Utilizing Multisite Activation by Indium Catalysis
• Authors of publication: Yoshimitsu Itoh; Hayato Tsuji; Ken-ichi Yamagata; Kohei Endo; Iku Tanaka; Masaharu Nakamura; Eiichi Nakamura
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 17161 - 17167
• a: 10.8425 ± 0.0015 Å
• b: 9.7909 ± 0.0015 Å
• c: 15.057 ± 0.002 Å
• α: 90°
• β: 105.699 ± 0.006°
• γ: 90°
• Cell volume: 1538.8 ± 0.4 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No