Information card for entry 2007428

Structure parameters

• Formula: C20 H18 N3 O
• Calculated formula: C20 H18 N3 O
• SMILES: O1C[C@@H]2N(C\1=C\C(=C(C#N)C#N)c1ccccc1)CCC2.c1ccccc1
• 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: 9.8769 ± 0.0001 Å
• b: 9.8769 ± 0.0001 Å
• c: 35.3642 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3449.89 ± 0.05 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 4
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections: 0.1175
• Weighted residual factors for significantly intense reflections: 0.103
• Goodness-of-fit parameter for all reflections: 1.043
• Goodness-of-fit parameter for significantly intense reflections: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No