Information card for entry 4109331

Structure parameters

• Formula: C24 H22 O1.5 P
• Calculated formula: C24 H21 O1.5 P
• SMILES: P(=O)(C(C#C)(c1ccccc1)C1CC1)(c1ccccc1)c1ccccc1.O
• Title of publication: Ruthenium-Catalyzed Reactions of 1-Cyclopropyl-2-propyn-1-ols with Anilines and Water via Allenylidene Intermediates: Selective Preparation of Tri- and Tetrasubstituted Conjugated Enynes
• Authors of publication: Yoshihiro Yamauchi; Gen Onodera; Ken Sakata; Masahiro Yuki; Yoshihiro Miyake; Sakae Uemura; Yoshiaki Nishibayashi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 5175 - 5179
• a: 10.2129 ± 0.001 Å
• b: 12.7886 ± 0.0012 Å
• c: 16.5713 ± 0.0014 Å
• α: 100.309 ± 0.006°
• β: 100.679 ± 0.0019°
• γ: 105.315 ± 0.002°
• Cell volume: 1991.2 ± 0.3 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for all reflections included in the refinement: 0.1739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No