Information card for entry 4033521

Structure parameters

• Formula: C18 H17 N3 O3
• Calculated formula: C18 H17 N3 O3
• SMILES: O(C(=O)c1c(c([nH]c1C)C(=O)n1nccc1)c1ccccc1)CC
• Title of publication: Fe(II)-Catalyzed Isomerization of 5-Chloroisoxazoles to 2 H-Azirine-2-carbonyl Chlorides as a Key Stage in the Synthesis of Pyrazole-Nitrogen Heterocycle Dyads.
• Authors of publication: Mikhailov, Kirill I.; Galenko, Ekaterina E.; Galenko, Alexey V.; Novikov, Mikhail S.; Ivanov, Alexander Yu; Starova, Galina L.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3177 - 3187
• a: 7.4133 ± 0.0003 Å
• b: 11.6571 ± 0.0006 Å
• c: 18.6337 ± 0.0009 Å
• α: 88.156 ± 0.004°
• β: 87.588 ± 0.004°
• γ: 77.8 ± 0.004°
• Cell volume: 1572.07 ± 0.13 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0599
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No