Information card for entry 4038041

Structure parameters

• Formula: C15 H11 F3 N2 O4 S
• Calculated formula: C15 H11 F3 N2 O4 S
• SMILES: S(=O)(=O)(Oc1nc2[nH]c(c(C(=O)C)c2c2c1cccc2)C)C(F)(F)F
• 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: 7.4324 ± 0.0003 Å
• b: 14.3291 ± 0.0005 Å
• c: 15.9268 ± 0.0007 Å
• α: 108.01 ± 0.004°
• β: 94.612 ± 0.003°
• γ: 103.904 ± 0.003°
• Cell volume: 1543.68 ± 0.12 ų
• Cell temperature: 100 ± 3 K
• Ambient diffraction temperature: 100 ± 3 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0552
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1385
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No