Information card for entry 2238323

Structure parameters

• Chemical name: 3-Amino-4-(1,3-benzoxazol-2-yl)-5-(cyclohexylamino)thiophene-2-carbonitrile
• Formula: C18 H18 N4 O S
• Calculated formula: C18 H18 N4 O S
• SMILES: N#Cc1sc(c(c1N)c1nc2c(o1)cccc2)NC1CCCCC1
• Title of publication: 3-Amino-4-(1,3-benzoxazol-2-yl)-5-(cyclohexylamino)thiophene-2-carbonitrile
• Authors of publication: Youssef, Chiraz; Belhouchet, Mohamed; Ben Ammar, Hamed; Ben Salem, Ridha
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 8
• Pages of publication: o1339
• a: 24.27 ± 0.005 Å
• b: 6.193 ± 0.005 Å
• c: 23.578 ± 0.005 Å
• α: 90°
• β: 107.554 ± 0.005°
• γ: 90°
• Cell volume: 3379 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.1119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes