Information card for entry 1563161

Structure parameters

• Formula: C20 H25 N3 O2
• Calculated formula: C20 H25 N3 O2
• SMILES: O=c1oc2nn(N(C(C)C)C(C)C)c(c2c(c1)c1ccccc1)CC
• Title of publication: Alkynyl Triazenes Enable Divergent Syntheses of 2-Pyrones
• Authors of publication: Tan, Jin-Fay; Bormann, Carl Thomas; Severin, Kay; Cramer, Nicolai
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 10.4488 ± 0.0006 Å
• b: 13.1778 ± 0.0008 Å
• c: 15.6415 ± 0.001 Å
• α: 109.27 ± 0.006°
• β: 97.031 ± 0.005°
• γ: 111.857 ± 0.006°
• Cell volume: 1811.5 ± 0.2 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 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: 0.0859
• Residual factor for significantly intense reflections: 0.0654
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No