Information card for entry 2007429

Structure parameters

• Formula: C15 H14 N2 O S2
• Calculated formula: C15 H14 N2 O S2
• SMILES: S(c1nc(SC)cc(c1C#N)c1ccc(OC)cc1)C
• Title of publication: 2-Phenyl-3-(5,6,7,7a-tetrahydro-1<i>H</i>,3<i>H</i>-pyrrolo[1,2-<i>c</i>]oxazol-3-ylidene)-1-propene-1,1-dicarbonitrile and 4-(4-Methoxyphenyl)-2,6-bis(methylthio)pyridine-3-carbonitrile
• Authors of publication: George, Mathew; Das, Suresh; Ashokan, C. V.; Rath, Nigam P.; George, M. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1033 - 1036
• a: 10.598 ± 0.002 Å
• b: 7.5746 ± 0.001 Å
• c: 19.053 ± 0.004 Å
• α: 90°
• β: 103.026 ± 0.011°
• γ: 90°
• Cell volume: 1490.1 ± 0.5 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0981
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.0944
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No