Information card for entry 1503897

Structure parameters

• Formula: C11 H18 N4 O2
• Calculated formula: C11 H18 N4 O2
• SMILES: O=C1N(CCOCc2nnn(CCCC1)c2)C
• Title of publication: Accessing skeletal diversity using catalyst control: formation of n and n + 1 macrocyclic triazole rings.
• Authors of publication: Kelly, Ann Rowley; Wei, Jingqiang; Kesavan, Sarathy; Marié, Jean-Charles; Windmon, Nicole; Young, Damian W.; Marcaurelle, Lisa A.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 11
• Pages of publication: 2257 - 2260
• a: 9.7231 ± 0.0008 Å
• b: 9.0749 ± 0.0007 Å
• c: 13.0834 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1154.43 ± 0.16 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No