Information card for entry 7161224

Structure parameters

• Formula: C27 H23 Cl3 N5 O3
• Calculated formula: C27 H23 Cl3 N5 O3
• Title of publication: N–N Ring Opening of Diazabicyclo[3.1.0]hexanes with Aryl Isocyanates and Isothiocyanates
• Authors of publication: Linnik, Stanislav A.; Molchanov, Alexander; Solov'ev, Denis V.; Konev, Alexander S.; Spiridonova, Dar'ya V.; Efremova, Mariia M.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2026
• a: 19.021 ± 0.0003 Å
• b: 19.021 ± 0.0003 Å
• c: 13.5011 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 4230.25 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 169
• Hermann-Mauguin space group symbol: P 61
• Hall space group symbol: P 61
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1636
• Weighted residual factors for all reflections included in the refinement: 0.1675
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No