Information card for entry 4026713

Structure parameters

• Formula: C37 H35 N O4
• Calculated formula: C37 H35 N O4
• SMILES: O=C(OC)C1=C(N([C@@H]([C@]1(C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(C)C)C(=O)OC.O=C(OC)C1=C(N([C@H]([C@@]1(C=C(c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C(C)C)C(=O)OC
• Title of publication: Lewis Acid-Promoted Three-Component Reactions of Propargylic Alcohols with 2-Butynedioates and Secondary Amines
• Authors of publication: Guangwei Yin; Yuanxun Zhu; Ping Lu; Yanguang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8922 - 8929
• a: 11.1655 ± 0.0006 Å
• b: 19.4016 ± 0.0008 Å
• c: 15.3346 ± 0.0007 Å
• α: 90°
• β: 108.456 ± 0.005°
• γ: 90°
• Cell volume: 3151.1 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0796
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1163
• Weighted residual factors for all reflections included in the refinement: 0.1347
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No