Information card for entry 1559459

Structure parameters

• Common name: 2-Thiocyanatomethylene-cycloheptanone
• Formula: C9 H11 N O S
• Calculated formula: C9 H11 N O S
• SMILES: S(/C=C/1C(=O)CCCCC1)C#N
• Title of publication: Sulfur(II)‒Oxygen 1,5-Interactions of 2-Thiocyanatomethylenecycloalkanones as Studied by 1H, 13C NMR and X-Ray Crystallographic Methods
• Authors of publication: Schulze, Barbel; Kretschmer, Matthias; Muhlstadt, Manfred; Rissanen, Kari; Laihia, Katri; Kleinpeter, Erich
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1991
• Journal volume: 45
• Pages of publication: 302 - 307
• a: 6.152 ± 0.001 Å
• b: 7.855 ± 0.001 Å
• c: 10.302 ± 0.002 Å
• α: 103.06 ± 0.01°
• β: 91.58 ± 0.01°
• γ: 104.74 ± 0.01°
• Cell volume: 467.08 ± 0.14 ų
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.04
• Goodness-of-fit parameter for all reflections included in the refinement: 0.66
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No