(5-Chloro-1,3-benzoxazol-2-ylthio)acetonitrile

Ergin, Ömer; Sillanpää, Reijo; Şafak, Cihat; Çalış, İhsan

doi:10.1107/s0108270193011928

Acta Crystallogr C

1994

DOI: 10.1107/s0108270193011928

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(5-Chloro-1,3-benzoxazol-2-ylthio)acetonitrile

Ömer Ergin¹,

Reijo Sillanpää²,

Cihat Şafak³

et al.

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2000

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“…The bond lengths of the triple bonds agree well with the reported values [N2≡C10=1.139(4)Å], which are found in (5-chloro-1,3-benzoxazol-2-ylthio)acetonitrile 5 and also in structure of some new D-secoestrone derivatives. 6 There are three intermolecular C-H O hydrogen bonds to O2 [C8 O2(-x+1/2+1,y+1/2,-z+1/2+1)=3.359(4), ∠C8-H8A O2 =119˚; C8 O2 (x,y+1,z)=3.434(3), ∠C8-H8B O2=157˚; C9 O2 (-x+1/2+1,y+1/2,-z+1/2+1)=3.108(3), ∠C9-H9A O2=120˚] and a C-H N hydrogen bonds to N2 [C3 N2 (x+1/2,-y+1/2,z-1/2) =3.468(4), ∠C3-H3 N2=147˚].…”

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Crystal Structure of 2(3H)-Benzoxazolone-3-propionitrile

et al. 2000

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The aim of this X-ray diffraction study was to elucidate the crystal structure of benzoxazolone having propionitrile. To 500 ml of water were added 0.25 mol of 2-benzoxazolone, 0.3 mol of triethylamine, and 0.3 mol of acrylonitrile. The mixture was heated at 50 -60˚C for 6 h and then stirred at room temperature for 18 h. At the end of this time, the solid material precipitated was filtered, washed with water to become neutral to turnusol paper, dried and crystallized from methanol (mp. 120˚C). The cell dimensions were determined from the angular settings of 25 reflections obtained from an Enraf-Nonius CAD-4 diffractometer. The space group P21/n was determined from the systematic absences. Intensity data were collected in the range 2.2<θ<74.3 with variable-speed ω/2θ scans using graphitemonochromated Cu Kα radiation. Three standard reflections were monitored at intervals of 120 min. Data were corrected for an intensity variation of 2%. The crystal and experimental data are listed in Table 1. The crystal structure was solved by a direct method using SHELXS-97, 1 and was refined by a fullmatrix least-squares method using SHELXL-97 2 with anisotropic temperature factors for non-H atoms. The hydrogen atoms were located geometrically.The final coordinates and equivalent thermal parameters for non-hydrogen atoms are given in Table 2; selected bond distances and angles are given in Table 3. The molecular structure of the title compound (Fig. 1) is shown in Fig. 2 Table 1 Crystal and experimental data Formula: C10H8N2O2 Formula weight = 188.18 Crystal system: monoclinic Space group: P21/n Z = 4 a = 11.308 (1)

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Crystal Structure of 2(3H)-Benzoxazolone-3-propionitrile

et al. 2000

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(5-Chloro-1,3-benzoxazol-2-ylthio)acetonitrile

Cited by 1 publication

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Crystal Structure of 2(3H)-Benzoxazolone-3-propionitrile

Crystal Structure of 2(3H)-Benzoxazolone-3-propionitrile

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