Information card for entry 1553612

Structure parameters

• Formula: C30 H21 N O3
• Calculated formula: C30 H21 N O3
• SMILES: N1(c2c(C3(OC(=O)C(=C3c3ccccc3)c3ccccc3)C1=O)cccc2)Cc1ccccc1
• Title of publication: Organocatalytic C‒C bond activation of cyclopropenones for ring-opening formal [3 + 2] cycloaddition with isatins
• Authors of publication: Xu, Junyu; Cao, Jing; Fang, Chao; Lu, Tao; Du, Ding
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2017
• Journal volume: 4
• Journal issue: 4
• Pages of publication: 560
• a: 9.263 ± 0.0019 Å
• b: 16.211 ± 0.003 Å
• c: 15.413 ± 0.003 Å
• α: 90°
• β: 91.21 ± 0.03°
• γ: 90°
• Cell volume: 2313.9 ± 0.8 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.144
• Residual factor for significantly intense reflections: 0.0673
• Weighted residual factors for significantly intense reflections: 0.155
• Weighted residual factors for all reflections included in the refinement: 0.1945
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No