Information card for entry 4030452

Structure parameters

• Formula: C31 H31 Br N2 O2
• Calculated formula: C31 H31 Br N2 O2
• SMILES: Brc1ccc(C(=O)/C=C(\c2nc3ccccc3n(c2=O)CCCCCCCC)c2ccccc2)cc1
• 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: 11.354 ± 0.012 Å
• b: 11.372 ± 0.012 Å
• c: 12.317 ± 0.013 Å
• α: 63.176 ± 0.012°
• β: 76.23 ± 0.013°
• γ: 65.626 ± 0.012°
• Cell volume: 1290 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.169
• Residual factor for significantly intense reflections: 0.095
• Weighted residual factors for significantly intense reflections: 0.228
• Weighted residual factors for all reflections included in the refinement: 0.2818
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No