Information card for entry 7159600

Structure parameters

• Formula: C21 H16 N4 O
• Calculated formula: C21 H16 N4 O
• SMILES: O1c2ccccc2c2nnn(c2c2ncccc2C1)Cc1ccccc1
• Title of publication: Oxa-azabenzobenzocyclooctynes (O-ABCs): heterobiarylcyclooctynes bearing an endocyclic heteroatom.
• Authors of publication: Das, Eshani; Feliciano, Mark Aldren M.; Yamanushkin, Pavel; Lin, Xinsong; Gold, Brian
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2023
• Journal volume: 21
• Journal issue: 44
• Pages of publication: 8857 - 8862
• a: 7.8488 ± 0.0002 Å
• b: 9.8954 ± 0.0003 Å
• c: 12.1031 ± 0.0004 Å
• α: 68.423 ± 0.003°
• β: 74.665 ± 0.003°
• γ: 77.346 ± 0.003°
• Cell volume: 835.2 ± 0.05 ų
• Cell temperature: 99.9 ± 0.6 K
• Ambient diffraction temperature: 99.9 ± 0.6 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: 0.0395
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No