Information card for entry 7153755

Structure parameters

• Formula: C18 H13 N O3
• Calculated formula: C18 H13 N O3
• SMILES: N1(C(=O)[C@]2(OC(=O)C=C2c2ccccc2)c2c1cccc2)C
• Title of publication: Cooperative N-heterocyclic carbene (NHC)-Lewis acid-mediated regioselective umpolung formal [3 + 2] annulations of alkynyl aldehydes with isatins.
• Authors of publication: Zhang, Yu; Lu, Yingyan; Tang, Weifang; Lu, Tao; Du, Ding
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 19
• Pages of publication: 3009 - 3015
• a: 8.954 ± 0.0018 Å
• b: 9.455 ± 0.0019 Å
• c: 17.176 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1454.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0713
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No