Information card for entry 7153795

Structure parameters

• Formula: C14 H10 N2 O2
• Calculated formula: C14 H10 N2 O2
• SMILES: C1(=O)c2cc(ccc2C(=O)N1c1ccccn1)C
• Title of publication: Efficient palladium-catalyzed double carbonylation of o-dibromobenzenes: synthesis of thalidomide.
• Authors of publication: Chen, Jianbin; Natte, Kishore; Spannenberg, Anke; Neumann, Helfried; Beller, Matthias; Wu, Xiao-Feng
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 30
• Pages of publication: 5578 - 5581
• a: 12.9282 ± 0.0005 Å
• b: 13.3172 ± 0.0006 Å
• c: 6.654 ± 0.0003 Å
• α: 90°
• β: 102.29 ± 0.001°
• γ: 90°
• Cell volume: 1119.35 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1058
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No