caa a22 4500 463184777 CHVBK 20180406164849.0 cr unu---uuuuu 170326e20070401xx s 000 0 eng 10.1007/s10870-006-9175-4 doi (NATIONALLICENCE)springer-10.1007/s10870-006-9175-4 Crystallographic and conformational analyses of zwitterionic form of ( E )-2-methoxy-6-[(2-morpholinoethylimino)methyl]phenolate [Elektronische Daten] [Hande Petek, Çiğdem Albayrak, Nazan Ocak İskeleli, Erbil Ağar, İsmet Şenel] The single crystal X-ray diffraction analysis of the title compound, C14H20N2O3, reveals that the structure is adapted to its zwitterionic form and $$R_2^2 (12)$$ centrosymmetric dimers are formed by N+-H···O− type ionic weak hydrogen bonds in the crystal structure. The title compound crystallizes in the triclinic space group P−1 with a = 5.9255(13) Å, b = 9.853(3) Å, c = 12.248(3) Å, α = 101.793(19)°, β = 94.941(17)°, γ = 104.36(2)°, Z = 2, Dx = 1.308g/cm3, μ (Mo-Kα) = 0.092mm−1. The structure was solved by direct methods and refined to a final R = 0.0371 for 2183 reflections with I>2σ (I). The crystal structure is stabilized by N+-H···O− type intra-molecular hydrogen bonds and N+-H···O− type packing interactions referred to as weak hydrogen bonds. To elucidate conformational flexibility of the title molecule, the selected torsion angle is varied from −180° to +180° in every 10° separately and then molecular energy profile is calculated and construed. In addition, charge-population analysis of the crystallographically observed structure confirms its zwitterionic form. Springer Science+Business Media, LLC, 2007 crystal structure nationallicence schiff base nationallicence morpholine nationallicence zwitterion nationallicence PM3 nationallicence conformational analysis nationallicence Petek Hande Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey aut Albayrak Çiğdem Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey aut İskeleli Nazan Ocak Department of Science Education, Sinop Faculty of Education, Ondokuz Mayıs University, 57000, Sinop, Turkey aut Ağar Erbil Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey aut Şenel İsmet Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey aut Journal of Chemical Crystallography Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 37/4(2007-04-01), 285-290 1074-1542 37:4<285 2007 37 10870 https://doi.org/10.1007/s10870-006-9175-4 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s10870-006-9175-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Petek Hande Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey aut NATIONALLICENCE 700 1- Albayrak Çiğdem Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey aut NATIONALLICENCE 700 1- İskeleli Nazan Ocak Department of Science Education, Sinop Faculty of Education, Ondokuz Mayıs University, 57000, Sinop, Turkey aut NATIONALLICENCE 700 1- Ağar Erbil Department of Chemistry, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey aut NATIONALLICENCE 700 1- Şenel İsmet Department of Physics, Faculty of Arts and Sciences, Ondokuz Mayıs University, 55139, Kurupelit, Samsun, Turkey aut NATIONALLICENCE 773 0- Journal of Chemical Crystallography Kluwer Academic Publishers-Plenum Publishers; http://www.springer-ny.com 37/4(2007-04-01), 285-290 1074-1542 37:4<285 2007 37 10870 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer