Information card for entry 2000106

Structure parameters

• Formula: C17 H25 N5 O2
• Calculated formula: C17 H25 N5 O2
• SMILES: O=C1NCCCN2CCCN(C2)CCCNC(=O)c2cc1cnc2
• Title of publication: Structure of a pyridyl-containing macrobicyclic molecule, potential transition-metal complexing agent and NADH model precursor
• Authors of publication: Dutasta, J. P.; Gellon, G.; Pierre, J. L.; Averbuch-Pouchot, M. T.; Durif, A.
• Journal of publication: Acta Crystallographica, Section C: Crystal Structure Communications
• Year of publication: 1990
• Journal volume: 46
• Journal issue: 2
• Pages of publication: 259 - 261
• a: 10.734 ± 0.009 Å
• b: 20.806 ± 0.01 Å
• c: 7.625 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1702.9 ų
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P b n 21
• Hall space group symbol: P 2c -2ab
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.055
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No