Information card for entry 1554537

Structure parameters

• Formula: C17 H17 Br N4 O
• Calculated formula: C17 H17 Br N4 O
• SMILES: Brc1ccc(c2onc(n3nnc4CCCCCCc34)c2)cc1
• Title of publication: 3,3-Diazidoenones ‒ new types of highly reactive bis-azides. Preparation and synthetic transformations
• Authors of publication: Lemport, Pavel S.; Smolyar, Ivan V.; Khrustalev, Victor N.; Roznyatovsky, Vitaly A.; Popov, Alexander V.; Kobelevskaya, Valentina A.; Rozentsveig, Igor B.; Nenajdenko, Valentine G.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 3
• Pages of publication: 335
• a: 5.2572 ± 0.001 Å
• b: 12.458 ± 0.003 Å
• c: 13.205 ± 0.003 Å
• α: 69.94 ± 0.03°
• β: 83.57 ± 0.03°
• γ: 89.74 ± 0.03°
• Cell volume: 806.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0871
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.9626 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No