Information card for entry 1507157

Structure parameters

• Formula: C33 H25 N O3
• Calculated formula: C33 H25 N O3
• SMILES: N1(Cc2ccccc2)C(=O)[C@]2(c3c1cccc3)[C@H](OC(=O)C[C@@H]2c1ccccc1)C#Cc1ccccc1.N1(Cc2ccccc2)C(=O)[C@@]2(c3c1cccc3)[C@@H](OC(=O)C[C@H]2c1ccccc1)C#Cc1ccccc1
• Title of publication: N-heterocyclic carbene-catalyzed three-component domino reaction of alkynyl aldehydes with oxindoles.
• Authors of publication: Du, Ding; Hu, Zhongyuan; Jin, Jianlin; Lu, Yingyan; Tang, Weifang; Wang, Bo; Lu, Tao
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 5
• Pages of publication: 1274 - 1277
• a: 9.627 ± 0.0019 Å
• b: 10.047 ± 0.002 Å
• c: 13.365 ± 0.003 Å
• α: 87.97 ± 0.03°
• β: 87.03 ± 0.03°
• γ: 85.14 ± 0.03°
• Cell volume: 1285.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No