Information card for entry 4123654

Structure parameters

• Formula: C36 H55 N O3 S
• Calculated formula: C36 H55 N O3 S
• SMILES: C1(=O)[C@]2(C[C@@]3(CCC=CC3=C(C2)CCCCN(C)S(=O)(=O)c2ccc(C)cc2)C1)CCCCCCCCCCCC.C1(=O)[C@@]2(C[C@]3(CCC=CC3=C(C2)CCCCN(C)S(=O)(=O)c2ccc(C)cc2)C1)CCCCCCCCCCCC
• Title of publication: Ligand-controlled product selectivity in gold-catalyzed double cycloisomerization of 1,11-dien-3,9-diyne benzoates.
• Authors of publication: Rao, Weidong; Susanti, Dewi; Ayers, Benjamin James; Chan, Philip Wai Hong
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 19
• Pages of publication: 6350 - 6355
• a: 34.7235 ± 0.0017 Å
• b: 10.4104 ± 0.0005 Å
• c: 9.2568 ± 0.0004 Å
• α: 90°
• β: 96.3367 ± 0.0014°
• γ: 90°
• Cell volume: 3325.8 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• 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: 0.0677
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1296
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No