Information card for entry 4038042

Structure parameters

• Formula: C14 H11 Br N4 O2
• Calculated formula: C14 H11 Br N4 O2
• SMILES: Brc1ccc(c2c([nH]c(c2C(=O)C)C)C(=O)N=N#N)cc1
• Title of publication: 2H-Azirine-2-carbonyl Azides: Preparation and Use as N-Heterocyclic Building Blocks.
• Authors of publication: Funt, Liya D.; Krivolapova, Yulia V.; Khoroshilova, Olesya V.; Novikov, Mikhail Sergeevich; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 7.6228 ± 0.0001 Å
• b: 13.7609 ± 0.0001 Å
• c: 13.7806 ± 0.0001 Å
• α: 85.032 ± 0.001°
• β: 82.433 ± 0.001°
• γ: 80.693 ± 0.001°
• Cell volume: 1410.93 ± 0.02 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 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: 0.0347
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No