Information card for entry 4131748

Structure parameters

• Formula: C36 H54 O
• Calculated formula: C36 H54 O
• SMILES: O(c1ccc(cc1)/C=C/[C@@H]1CC2=CC[C@H]3[C@H]4[C@@]([C@H](CC4)[C@H](C)CCCC(C)C)(CC[C@@H]3[C@]2(CC1)C)C)C
• Title of publication: Irradiation-Induced Heck Reaction of Unactivated Alkyl Halides at Room Temperature.
• Authors of publication: Wang, Guang-Zu; Shang, Rui; Cheng, Wan-Min; Fu, Yao
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 50
• Pages of publication: 18307 - 18312
• a: 7.7335 ± 0.0001 Å
• b: 14.1534 ± 0.0002 Å
• c: 14.5834 ± 0.0002 Å
• α: 77.005 ± 0.001°
• β: 87.584 ± 0.001°
• γ: 89.69 ± 0.001°
• Cell volume: 1553.95 ± 0.04 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 3
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1471
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No