Information card for entry 2007178

Structure parameters

• Chemical name: 2H-1-benzopyran-2-[cyano(methylthio)methylene]
• Formula: C12 H9 N O S
• Calculated formula: C12 H9 N O S
• SMILES: CSC(=C1\C=Cc2c(O1)cccc2)/C#N
• Title of publication: α-(2<i>H</i>-1-Benzopyran-2-ylidene)-α-(methylthio)acetonitrile, a Chromylidene Acetonitrile
• Authors of publication: Pochat, Francis; L'Haridon, Paul
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 4
• Pages of publication: 531 - 533
• a: 7.43 ± 0.004 Å
• b: 18.453 ± 0.002 Å
• c: 7.686 ± 0.003 Å
• α: 90°
• β: 96.32 ± 0.02°
• γ: 90°
• Cell volume: 1047.4 ± 0.7 ų
• Cell temperature: 293 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 significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No