Information card for entry 4027055

Structure parameters

• Formula: C19 H17 N O3
• Calculated formula: C19 H17 N O3
• SMILES: O1C(=O)N(C(=C\c2ccccc2)/C1(C)C)C(=O)c1ccccc1
• Title of publication: N-Heterocyclic Carbene Catalyzed Domino Cyclization of Propargylic Alcohols and Benzoyl Isocyanates
• Authors of publication: Kyoung A Jo; Muchchintala Maheswara; Eunyoung Yoon; Yun Yeong Lee; Hoseop Yun; Eun Joo Kang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 2924 - 2928
• a: 20.5963 ± 0.0017 Å
• b: 10.163 ± 0.0007 Å
• c: 15.4331 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3230.5 ± 0.4 ų
• Cell temperature: 290 ± 1 K
• Ambient diffraction temperature: 290 ± 1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1418
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No