Information card for entry 4021575

Structure parameters

• Formula: C27 H21 N3 O2
• Calculated formula: C27 H21 N3 O2
• SMILES: N1=C(CC(CC(=O)C(=N1)c1ccccc1)c1onc(c1)c1ccccc1)c1ccccc1
• Title of publication: Diazocinones: Synthesis and Conformational Analysis
• Authors of publication: Lori I. Robins; Richard D. Carpenter; James C. Fettinger; Makhluf J. Haddadin; Dino S. Tinti; Mark J. Kurth
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 2480 - 2485
• a: 22.9793 ± 0.0017 Å
• b: 5.2856 ± 0.0004 Å
• c: 34.382 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4176.1 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0702
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No