Information card for entry 1506008

Structure parameters

• Formula: C14 H20 N4 O2
• Calculated formula: C14 H20 N4 O2
• SMILES: O=C1NCCCN(CCCNC(=O)c2nc1ccc2)C
• Title of publication: Anion binding to monotopic and ditopic macrocyclic amides.
• Authors of publication: Korendovych, Ivan V.; Cho, Mimi; Butler, Phillip L.; Staples, Richard J.; Rybak-Akimova, Elena V
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 15
• Pages of publication: 3171 - 3174
• a: 6.0458 ± 0.0013 Å
• b: 19.101 ± 0.004 Å
• c: 12.283 ± 0.002 Å
• α: 90°
• β: 104.201 ± 0.004°
• γ: 90°
• Cell volume: 1375.1 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1567
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1363
• Weighted residual factors for all reflections included in the refinement: 0.1667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.772
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No