Information card for entry 4109329

Structure parameters

• Formula: C19 H19 N O
• Calculated formula: C19 H19 N O
• SMILES: O(c1ccc(C(=C\CCNc2ccccc2)\C#C)cc1)C
• 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: 11.4362 ± 0.0007 Å
• b: 8.1087 ± 0.0005 Å
• c: 17.759 ± 0.0019 Å
• α: 90°
• β: 108.488 ± 0.002°
• γ: 90°
• Cell volume: 1561.8 ± 0.2 ų
• Cell temperature: 173.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No