Information card for entry 7240311

Structure parameters

• Formula: C11 H14 N2 O2
• Calculated formula: C11 H14 N2 O2
• SMILES: N1(C(=O)Nc2ccccc2)CCOCC1
• Title of publication: Visible-light-promoted oxidative desulphurisation: a strategy for the preparation of unsymmetrical ureas from isothiocyanates and amines using molecular oxygen
• Authors of publication: Gan, Ziyu; Li, Guoqing; Yan, Qiuli; Deng, Weiseng; Jiang, Yuan-Ye; Yang, Daoshan
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 9
• Pages of publication: 2956 - 2962
• a: 8.1026 ± 0.0007 Å
• b: 15.7929 ± 0.0013 Å
• c: 8.4783 ± 0.0008 Å
• α: 90°
• β: 104.183 ± 0.003°
• γ: 90°
• Cell volume: 1051.84 ± 0.16 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0504
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.1027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No