Information card for entry 4029568

Structure parameters

• Formula: C15 H14 N2 O2
• Calculated formula: C15 H14 N2 O2
• SMILES: N(C(=O)Nc1ccccc1)(c1ccccc1)C(=O)C
• Title of publication: Hypervalent iodine(III)-mediated regioselective N-acylation of 1,3-disubstituted thioureas.
• Authors of publication: Singh, C. B.; Ghosh, Harisadhan; Murru, Siva; Patel, Bhisma K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2008
• Journal volume: 73
• Journal issue: 7
• Pages of publication: 2924 - 2927
• a: 9.5004 ± 0.0003 Å
• b: 8.2488 ± 0.0002 Å
• c: 17.0954 ± 0.0004 Å
• α: 90°
• β: 90.261 ± 0.002°
• γ: 90°
• Cell volume: 1339.7 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0938
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1425
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No