Information card for entry 7235255

Structure parameters

• Chemical name: 3-phenyl-2H-azirine-2-carboxylic acid
• Formula: C9 H7 N O2
• Calculated formula: C9 H7 N O2
• Title of publication: Non-natural 2H-azirine-2-carboxylic acids: an expedient synthesis and antimicrobial activity
• Authors of publication: Sakharov, Pavel A.; Koronatov, Alexander N.; Khlebnikov, Alexander F.; Novikov, Mikhail S.; Glukharev, Artem G.; Rogacheva, Elizaveta V.; Kraeva, Liudmila A.; Sharoyko, Vladimir V.; Tennikova, Tatiana B.; Rostovskii, Nikolai V.
• Journal of publication: RSC Advances
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 65
• Pages of publication: 37901
• a: 8.0481 ± 0.0009 Å
• b: 9.7876 ± 0.0009 Å
• c: 10.8529 ± 0.0013 Å
• α: 90°
• β: 111.525 ± 0.013°
• γ: 90°
• Cell volume: 795.28 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1014
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No