Information card for entry 4030563

Structure parameters

• Formula: C21 H16 N2 O3
• Calculated formula: C21 H16 N2 O3
• SMILES: c1(ccccc1N(=O)=O)CN1C(c2ccccc2)c2c(C1=O)cccc2
• Title of publication: Copper-Catalyzed C(sp(3))-OH Cleavage with Concomitant C-C Coupling: Synthesis of 3-Substituted Isoindolinones.
• Authors of publication: Rao, H. Surya Prakash; Rao, A. Veera Bhadra
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1506 - 1516
• a: 7.4641 ± 0.0005 Å
• b: 10.1247 ± 0.0006 Å
• c: 11.5543 ± 0.001 Å
• α: 93.217 ± 0.006°
• β: 105.398 ± 0.007°
• γ: 93.602 ± 0.005°
• Cell volume: 837.76 ± 0.11 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.062
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0891
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No