Description

• Title:
  N-[2-(2,2-Di­methyl­propanamido)­pyrimidin-4-yl]-2,2-di­methyl­propanamide n-hexane 0.25-solvate hemihydrate
• Creator:
  Ośmiałowski, Borys;
  Valkonen, Arto;
  Chęcińska, Lilianna
• Contributor:
  Faculty of Technology and Chemical Engineering, University of Technology and Life Sciences, Seminaryjna 3, PL-85-326 Bydgoszcz, Poland;
  Department of Chemistrycv5431, University of Jyväskylä, P.O. Box 35, FI-40014 Jyväskylä, Finland;
  Structural Chemistry and Crystallography Group, University of Lodz, Pomorska 163/165, PL-90-236 Łódź, Poland;
  lilach@uni.lodz.pl
• Description:
  The asymmetric unit of the title compound, C14H22N4O2·0.25C6H14·0.5H2O, contains two independent mol­ecules of 2,4-bis­(pivaloyl­amino)­pyrimidine (M) with similar conformations, one water mol­ecule and one-half n-hexane solvent mol­ecule situated on an inversion center. In one independent M mol­ecule, one of the two tert-butyl groups is rotationally disordered between two orientations in a 3:2 ratio. The n-hexane solvent mol­ecule is disordered between two conformations in the same ratio. The water mol­ecule bridges two independent M mol­ecules via O—H⋯O, N—H⋯O and O—H⋯N hydrogen bonds into a 2M·H2O unit, and these units are further linked by N—H⋯N hydrogen bonds into chains running in the [010] direction. Weak C—H⋯O inter­actions are observed between the adjacent chains.;
  The financial support from the National Science Centre in Kraków (grant No. NCN204 356840) is gratefully acknowledged. Academy Professor Kari Rissanen is also gratefully acknowledged for financial support (Academy of Finland grant Nos. 122350, 140718, 265328 and 263256).
• Object availability:
  free access
• Rights:
  Uznanie autorstwa 4.0 Międzynarodowe;
  http://creativecommons.org/licenses/by/4.0
• Date:
  2022.02.01;
  2013
• Type:
  Article
• Language:
  English
• Format:
  application/pdf
• Publisher:
  International Union of Crystallography
• Relation:
  Acta Crystallographica Section E: Crystallographic Communications;69;
  11
• Subject:
  single-crystal X-ray study;
  T = 123 K;
  mean σ(C–C) = 0.006 Å;
  disorder in main residue;
  R factor = 0.079;
  wR factor = 0.164;
  data-to-parameter ratio = 14.2
• Identifier:
  1600-5368;
  http://hdl.handle.net/11089/40545 ;
  10.1107/S160053681302713X
• Data provider:
  Repozytorium Uniwersytetu Łódzkiego
• Can I use it?:
  check license
• Type:
  image