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Crystal structure and Hirshfeld surface analysis of new polymorph of racemic 2-phenyl-butyramide.

ABSTRACT: A new polymorph of the title compound, C₁₀H₁₃NO, was obtained by recrystallization of the commercial product from a water/ethanol mixture (1:1 v/v). Crystals of the previously reported racemic and homochiral forms of 2-phenyl-butyramide were grown from water-aceto-nitrile solution in 1:1 volume ratio [Khrustalev et al. (2014 ▸). Cryst. Growth Des. 14, 3360-3369]. While the previously reported racemic and enanti-opure forms of the title compound adopt very similar supra-molecular structures (hydrogen-bonded ribbons), the new racemic polymorph is stabilized by a single N-H⋯O hydrogen bond that links mol-ecules into chains along the c-axis direction with an anti-parallel (centrosymmetric) packing in the crystal. Hirshfeld mol-ecular surface analysis was employed to compare the inter-molecular inter-actions in the polymorphs of the title compound.

SUBMITTER: Rigin S

PROVIDER: S-EPMC6658964 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Racemic mefloquinium chloro-difluoro-acetate: crystal structure and Hirshfeld surface analysis.

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Project description:In the title compound, C7H6BNO2, the mean plane of the -B(OH)2 group is twisted by 21.28?(6)° relative to the cyano-phenyl ring mean plane. In the crystal, mol-ecules are linked by O-H?O and O-H?N hydrogen bonds, forming chains propagating along the [101] direction. Offset ?-? and B?? stacking inter-actions link the chains, forming a three-dimensional network. Hirshfeld surface analysis shows that van der Waals inter-actions constitute a further major contribution to the inter-molecular inter-actions, with H?H contacts accounting for 25.8% of the surface.

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Project description:The title compound, (C6H11)3PS (systematic name: tri-cyclo-hexyl-?5-phosphane-thione), is a triclinic (P-1, Z' = 1) polymorph of the previously reported ortho-rhom-bic form (Pnma, Z' = 1/2) [Kerr et al. (1977 ?). Can. J. Chem. 55, 3081-3085; Reibenspies et al. (1996 ?). Z. Kristallogr. 211, 400]. While conformational differences exist between the non-symmetric mol-ecule in the triclinic polymorph, cf. the mirror-symmetric mol-ecule in the ortho-rhom-bic form, these differences are not chemically significant. The major feature of the mol-ecular packing in the triclinic polymorph is the formation of linear chains along the a axis sustained by methine-C-H?S(thione) inter-actions. The chains pack with no directional inter-actions between them. The analysis of the Hirshfeld surface for both polymorphs indicates a high degree of similarity, being dominated by H?H (ca 90%) and S?H/H?S contacts.

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| S-EPMC7784654 | biostudies-literature

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Project description:The title compound, C10H13NOS, is a second monoclinic polymorph (space group P21/c, Z' = 2) of the previously reported C2/c (Z = 1) polymorph [Tadbuppa & Tiekink (2005 ?). Z. Kristallogr. New Cryst. Struct. 220, 395-396]. Two independent mol-ecules comprise the asymmetric unit of the new polymorph and each of these exists as a thioamide-thione tautomer. In each molecule, the central CNOS chromophore is strictly planar [r.m.s. deviations = 0.0003 and 0.0015?Å] and forms dihedral angles of 6.17?(5) and 20.78?(5)° with the N-bound 3-tolyl rings, thereby representing the major difference between the mol-ecules. The thione-S and thio-amide-N-H atoms are syn in each mol-ecule and this facilitates the formation of an eight-membered thio-amide {?SCNH}2 synthon between them; the dimeric aggregates are consolidated by pairwise 3-tolyl-C-H?S inter-actions. In the extended structure, supra-molecular layers parallel to (102) are formed via a combination of 3-tolyl-C-H??(3-tol-yl) and weak ?-? inter-actions [inter-centroid distance between 3-tolyl rings = 3.8535?(12)?Å]. An analysis of the Hirshfeld surfaces calculated for both polymorphs reveals the near equivalence of one of the independent mol-ecules of the P21/c form to that in the C2/c form.

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Crystal structure and Hirshfeld surface analysis of 1,3-diethynyladamantane.

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