Information card for entry 1553449

Structure parameters

• Formula: C32 H25 N O6
• Calculated formula: C32 H25 N O5.955
• SMILES: c12ccccc1[C@@]1(C(=O)N2C)C(=C[C@@H]([C@@]1(C#CCOCc1ccccc1)C(=O)[O-])c1ccccc1)C(=O)OC
• Title of publication: α-Regioselective [3 + 2] annulations with Morita‒Baylis‒Hillman carbonates of isatins and 2-nitro-1,3-enynes
• Authors of publication: Ran, Guang-Yao; Wang, Pan; Du, Wei; Chen, Ying-Chun
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 7
• Pages of publication: 861
• a: 9.02156 ± 0.00013 Å
• b: 9.44417 ± 0.00011 Å
• c: 30.948 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2636.81 ± 0.06 ų
• Cell temperature: 291.29 ± 0.1 K
• Ambient diffraction temperature: 291.29 ± 0.1 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: 0.0536
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No