Information card for entry 4035586

Structure parameters

• Formula: C10 H7 N3 O
• Calculated formula: C10 H7 N3 O
• SMILES: O=C(C=N#N)[C@@H]1N=C1c1ccccc1
• Title of publication: 2-Diazoacetyl-2 H-azirines: Source of a Variety of 2 H-Azirine Building Blocks with Orthogonal and Domino Reactivity.
• Authors of publication: Sakharov, Pavel A.; Novikov, Mikhail S.; Khlebnikov, Alexander F.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 15
• Pages of publication: 8304 - 8314
• a: 5.0522 ± 0.0003 Å
• b: 8.4389 ± 0.0005 Å
• c: 21.7226 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 926.14 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0556
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1285
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No