Information card for entry 4038033

Structure parameters

• Formula: C12 H20 S2
• Calculated formula: C12 H20 S2
• SMILES: S1C2(SCC1)C[C@@H]1CCCCC[C@@H]1C2
• Title of publication: Synthesis and Conformational Analysis of Parent Perhydroazulenes Reveals an Energetically Preferred cis Ring Fusion.
• Authors of publication: Saito, Fumito; Becker, Jonathan; Schreiner, Peter R.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 5.9709 ± 0.0003 Å
• b: 10.3213 ± 0.0005 Å
• c: 11.0614 ± 0.0006 Å
• α: 112.027 ± 0.0017°
• β: 103.994 ± 0.0019°
• γ: 99.262 ± 0.002°
• Cell volume: 588.69 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0437
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No