Information card for entry 4038040

Structure parameters

• Formula: C25 H21 N2 O3.5 S0.5
• Calculated formula: C25 H21 N2 O3.5 S0.5
• SMILES: O=C1Nc2[nH]c(c(c2c2c1cccc2)C(=O)c1ccccc1)c1ccccc1.O.O=S(C)C
• 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: 8.3641 ± 0.0003 Å
• b: 20.06 ± 0.0007 Å
• c: 24.723 ± 0.0007 Å
• α: 90°
• β: 93.043 ± 0.003°
• γ: 90°
• Cell volume: 4142.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0728
• Residual factor for significantly intense reflections: 0.0592
• Weighted residual factors for significantly intense reflections: 0.1672
• Weighted residual factors for all reflections included in the refinement: 0.1872
• 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