Information card for entry 1542715

Structure parameters

• Formula: C14 H10 N2 O2
• Calculated formula: C14 H10 N2 O2
• SMILES: O=C1ON=C(N1c1ccccc1)c1ccccc1
• Title of publication: Synthesis of Oxadiazol-5-imines via the Cyclizative Capture of in Situ Generated Cyanamide Ions and Nitrile Oxides.
• Authors of publication: Bhat, Shreesha V.; Robinson, David; Moses, John E.; Sharma, Pallavi
• Journal of publication: Organic letters
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 5
• Pages of publication: 1100
• a: 15.2095 ± 0.0012 Å
• b: 5.9093 ± 0.0004 Å
• c: 12.9247 ± 0.0011 Å
• α: 90°
• β: 102.997 ± 0.008°
• γ: 90°
• Cell volume: 1131.88 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0464
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1189
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No