Information card for entry 7211499

Structure parameters

• Common name: 4,4'-(pyridin-2-ylmethylene)dimorpholine
• Chemical name: 4,4'-(pyridin-2-ylmethylene)dimorpholine
• Formula: C14 H21 N3 O2
• Calculated formula: C14 H21 N3 O2
• SMILES: C(c1ccccn1)(N1CCOCC1)N1CCOCC1
• Title of publication: Molecular design and QSAR study of low acute toxicity biocides with 4,4′-dimorpholyl-methane core obtained by microwave-assisted synthesis
• Authors of publication: Hernández-Altamirano, Raúl; Mena-Cervantes, Violeta Y.; Perez-Miranda, Sandra; Fernández, Francisco J.; Flores-Sandoval, Cesar Andres; Barba, Victor; Beltrán, Hiram I.; Zamudio-Rivera, Luis S.
• Journal of publication: Green Chemistry
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1036
• a: 15.067 ± 0.003 Å
• b: 10.15 ± 0.002 Å
• c: 9.665 ± 0.002 Å
• α: 90°
• β: 104.544 ± 0.004°
• γ: 90°
• Cell volume: 1430.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0592
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No