Information card for entry 2009746

Structure parameters

• Formula: C9 H5 Cl N2 O S
• Calculated formula: C9 H5 Cl N2 O S
• SMILES: N#CCSc1nc2c(o1)ccc(c2)Cl
• Title of publication: (5-Chloro-1,3-benzoxazol-2-ylthio)acetonitrile
• Authors of publication: Ergi̇n, O.; Sillanpää, R.; Safak, C.; Calis, İ.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 6
• Pages of publication: 933 - 935
• a: 9.384 ± 0.002 Å
• b: 12.059 ± 0.003 Å
• c: 4.595 ± 0.002 Å
• α: 95.32 ± 0.03°
• β: 95.97 ± 0.03°
• γ: 110.13 ± 0.02°
• Cell volume: 480.9 ± 0.3 ų
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.079
• Goodness-of-fit parameter for significantly intense reflections: 2.38
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No