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Crystal structures of N -(4-chloro ­ phen ­ yl)-2-[(4,6-di ­ amino ­ pyrimidin-2-yl)sulfan ­ yl]acetamide and N -(3-chloro ­ phen ­ yl)-2-[(4,6-di ­ amino ­ pyrimidin-2-yl)sulfan ­ yl]acetamide

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ABSTRACT

The title compounds, C12H12ClN5OS, (I), and C12H12ClN5OS, (II), are 2-[(di­amino­pyrimidin-2-yl)sulfan­yl]acetamides. Compound (II), crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. In each of the mol­ecules, in both (I) and (II), an intra­molecular N—H⋯N hydrogen bond forms an S(7) ring motif. The pyrimidine ring is inclined to the benzene ring by 42.25 (14)° in (I), and by 59.70 (16) and 62.18 (15)° in mol­ecules A and B, respectively, of compound (II). In the crystal of (I), mol­ecules are linked by pairs of N—H⋯N hydrogen bonds, forming inversion dimers with an R22(8) ring motif. The dimers are linked via bifurcated N—H⋯O and C—H⋯O hydrogen bonds, forming corrugated layers parallel to the ac plane. In the crystal of (II), the A mol­ecules are linked through N—H⋯O and N—H⋯Cl hydrogen bonds, forming layers parallel to (100). The B mol­ecules are also linked by N—H⋯O and N—H⋯Cl hydrogen bonds, also forming layers parallel to (100). The parallel layers of A and B mol­ecules are linked via N—H⋯N hydrogen bonds, forming a three-dimensional structure.

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The crystal packing of compound (I) viewed along the a axis. H atoms not involved in hydrogen bonding (see Table 1 ▸), have been excluded for clarity.
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fig5: The crystal packing of compound (I) viewed along the a axis. H atoms not involved in hydrogen bonding (see Table 1 ▸), have been excluded for clarity.

Mentions: In the crystal of (I), mol­ecules are linked by pairs of N—H⋯N hydrogen bonds, forming inversion dimers with an (8) ring motif (Table 1 ▸ and Fig. 4 ▸). The dimers are linked by via bifurcated N—H⋯O and C—H⋯O hydrogen bonds, forming corrugated layers parallel to the ac plane (Table 1 ▸ and Fig. 5 ▸).


Crystal structures of N -(4-chloro ­ phen ­ yl)-2-[(4,6-di ­ amino ­ pyrimidin-2-yl)sulfan ­ yl]acetamide and N -(3-chloro ­ phen ­ yl)-2-[(4,6-di ­ amino ­ pyrimidin-2-yl)sulfan ­ yl]acetamide
The crystal packing of compound (I) viewed along the a axis. H atoms not involved in hydrogen bonding (see Table 1 ▸), have been excluded for clarity.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC5382600&req=5

fig5: The crystal packing of compound (I) viewed along the a axis. H atoms not involved in hydrogen bonding (see Table 1 ▸), have been excluded for clarity.
Mentions: In the crystal of (I), mol­ecules are linked by pairs of N—H⋯N hydrogen bonds, forming inversion dimers with an (8) ring motif (Table 1 ▸ and Fig. 4 ▸). The dimers are linked by via bifurcated N—H⋯O and C—H⋯O hydrogen bonds, forming corrugated layers parallel to the ac plane (Table 1 ▸ and Fig. 5 ▸).

View Article: PubMed Central - HTML - PubMed

ABSTRACT

The title compounds, C12H12ClN5OS, (I), and C12H12ClN5OS, (II), are 2-[(di­amino­pyrimidin-2-yl)sulfan­yl]acetamides. Compound (II), crystallizes with two independent mol­ecules (A and B) in the asymmetric unit. In each of the mol­ecules, in both (I) and (II), an intra­molecular N—H⋯N hydrogen bond forms an S(7) ring motif. The pyrimidine ring is inclined to the benzene ring by 42.25 (14)° in (I), and by 59.70 (16) and 62.18 (15)° in mol­ecules A and B, respectively, of compound (II). In the crystal of (I), mol­ecules are linked by pairs of N—H⋯N hydrogen bonds, forming inversion dimers with an R22(8) ring motif. The dimers are linked via bifurcated N—H⋯O and C—H⋯O hydrogen bonds, forming corrugated layers parallel to the ac plane. In the crystal of (II), the A mol­ecules are linked through N—H⋯O and N—H⋯Cl hydrogen bonds, forming layers parallel to (100). The B mol­ecules are also linked by N—H⋯O and N—H⋯Cl hydrogen bonds, also forming layers parallel to (100). The parallel layers of A and B mol­ecules are linked via N—H⋯N hydrogen bonds, forming a three-dimensional structure.

No MeSH data available.


Related in: MedlinePlus