Information card for entry 4030451

Structure parameters

• Formula: C22 H16 N4 O
• Calculated formula: C22 H16 N4 O
• SMILES: O=C1N(c2[nH]c(c3ccncc3)cc2c2ccccc2)c2ccccc2N1
• Title of publication: Rearrangement of Quinoxalin-2-ones When Exposed to Enamines Generated in Situ from Ketones and Ammonium Acetate: Method for the Synthesis of 1-(Pyrrolyl)benzimidazolones.
• Authors of publication: Mamedov, Vakhid A.; Zhukova, Nataliya A.; Beschastnova, Tat'yana N.; Syakaev, Victor V.; Krivolapov, Dmitry B.; Mironova, Ekaterina V.; Zamaletdinova, Anastasiya I.; Rizvanov, Il'dar Kh; Latypov, Shamil K.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1375 - 1386
• a: 8.27 ± 0.004 Å
• b: 20.421 ± 0.008 Å
• c: 10.817 ± 0.005 Å
• α: 90°
• β: 93.676 ± 0.011°
• γ: 90°
• Cell volume: 1823 ± 1.4 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: 0.1332
• Residual factor for significantly intense reflections: 0.0647
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.2252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No