Information card for entry 7159601

Structure parameters

• Formula: C21 H16 N4 O
• Calculated formula: C21 H16 N4 O
• SMILES: O1Cc2ccccc2c2nnn(c2c2ncccc12)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: 9.1169 ± 0.0001 Å
• b: 12.313 ± 0.0001 Å
• c: 14.8526 ± 0.0001 Å
• α: 90°
• β: 94.19 ± 0.001°
• γ: 90°
• Cell volume: 1662.84 ± 0.03 ų
• Cell temperature: 149.99 ± 0.1 K
• Ambient diffraction temperature: 149.99 ± 0.1 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: 0.0358
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0891
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No