Information card for entry 1563159

Structure parameters

• Formula: C18 H21 N3 O2
• Calculated formula: C18 H21 N3 O2
• SMILES: O=c1oc2nn(N(C(C)C)C(C)C)cc2c(c1)c1ccccc1
• 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: 10.40586 ± 0.00017 Å
• b: 28.8016 ± 0.0004 Å
• c: 11.4833 ± 0.0002 Å
• α: 90°
• β: 109.194 ± 0.0018°
• γ: 90°
• Cell volume: 3250.29 ± 0.1 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0417
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No