Information card for entry 7226481

Structure parameters

• Formula: C13 H12 N2 O
• Calculated formula: C13 H12 N2 O
• SMILES: O=C(Nc1ccccc1)Nc1ccccc1
• Title of publication: An efficient one-pot synthesis of N,N′-disubstituted ureas and carbamates from N-acylbenzotriazoles
• Authors of publication: Singh, Anoop S.; Kumar, Dhananjay; Mishra, Nidhi; Tiwari, Vinod K.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 87
• Pages of publication: 84512
• a: 9.1004 ± 0.0011 Å
• b: 10.5785 ± 0.0019 Å
• c: 11.775 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1133.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0926
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No