Information card for entry 7055106

Structure parameters

• Formula: C32 H24 Br N3 O
• Calculated formula: C32 H24 Br N3 O
• SMILES: Brc1ccc(N=C(c2ccccc2)c2ccccc2)c(/N=C(O)N(/c2ccccc2)c2ccccc2)c1
• Title of publication: Zinc(ii)-mediated generation of 5-amino substituted 2,3-dihydro-1,2,4-oxadiazoles and their further ZnII-catalyzed and O2-involving transformations
• Authors of publication: Smirnov, Andrey S.; Yandanova, Ekaterina S.; Bokach, Nadezhda A.; Starova, Galina L.; Gurzhiy, Vladislav V.; Avdontceva, Margarita S.; Zolotarev, Andrey A.; Kukushkin, Vadim Yu.
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9330
• a: 10.5963 ± 0.0006 Å
• b: 10.8613 ± 0.0005 Å
• c: 13.9872 ± 0.0006 Å
• α: 83.343 ± 0.004°
• β: 69.786 ± 0.005°
• γ: 61.16 ± 0.005°
• Cell volume: 1320.75 ± 0.14 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.05
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No