Literature DB >> 33936757

Crystal structure and Hirshfeld surface analysis of (3S,3aR,6aS)-3-(1,3-diphenyl-1H-pyrazol-4-yl)-5-(4-meth-oxy-phen-yl)-2-phenyl-3,3a,4,5,6,6a-hexa-hydro-2H-pyrrolo-[3,4-d][1,2]oxazole-4,6-dione.

Shaaban K Mohamed1,2, Awad I Said3, Joel T Mague4, Talaat I El-Emary3, Mehmet Akkurt5, Sahar M I Elgarhy6.   

Abstract

In the title compound, C33H26N4O4, the two fused five-membered rings and their N-bound aromatic substituents form a pincer-like motif. The relative conformations about the three chiral carbon atoms are established. In the crystal, a combination of C-H⋯O and C-H⋯N hydrogen bonds and C-H⋯π(ring) inter-actions leads to the formation of layers parallel to the bc plane. A Hirshfeld surface analysis indicates that the most significant contributions to the crystal packing are from H⋯H (44.3%), C⋯H/H⋯C (29.8%) and O⋯H/H⋯O (15.0%) contacts. © Mohamed et al. 2021.

Entities:  

Keywords:  C—H⋯π(ring); Hirshfeld surface analysis; crystal structure; hydrogen bond; oxazole; pyrrole

Year:  2021        PMID: 33936757      PMCID: PMC8025861          DOI: 10.1107/S2056989021002358

Source DB:  PubMed          Journal:  Acta Crystallogr E Crystallogr Commun


  6 in total

1.  A short history of SHELX.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A       Date:  2007-12-21       Impact factor: 2.290

2.  SHELXT - integrated space-group and crystal-structure determination.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr A Found Adv       Date:  2015-01-01       Impact factor: 2.290

3.  Crystal structure refinement with SHELXL.

Authors:  George M Sheldrick
Journal:  Acta Crystallogr C Struct Chem       Date:  2015-01-01       Impact factor: 1.172

4.  Design, synthesis and biological evaluation of 3-(2-aminooxazol-5-yl)-2H-chromen-2-one derivatives.

Authors:  Saloni Kakkar; Sanjiv Kumar; Siong Meng Lim; Kalavathy Ramasamy; Vasudevan Mani; Syed Adnan Ali Shah; Balasubramanian Narasimhan
Journal:  Chem Cent J       Date:  2018-12-04       Impact factor: 4.215

5.  Quantitative analysis of intermolecular interactions in orthorhombic rubrene.

Authors:  Venkatesha R Hathwar; Mattia Sist; Mads R V Jørgensen; Aref H Mamakhel; Xiaoping Wang; Christina M Hoffmann; Kunihisa Sugimoto; Jacob Overgaard; Bo Brummerstedt Iversen
Journal:  IUCrJ       Date:  2015-08-14       Impact factor: 4.769

6.  The Cambridge Structural Database.

Authors:  Colin R Groom; Ian J Bruno; Matthew P Lightfoot; Suzanna C Ward
Journal:  Acta Crystallogr B Struct Sci Cryst Eng Mater       Date:  2016-04-01
  6 in total

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