Information card for entry 1502176

Structure parameters

• Formula: C20 H30 O S
• Calculated formula: C20 H30 O S
• SMILES: Sc1c2C(CC(c2c(O)c2C(CC(c12)(C)C)(C)C)(C)C)(C)C
• Title of publication: Air- and moisture-stable p-monothiobenzoquinones incorporated in an octaalkyl-s-hydrindacene skeleton.
• Authors of publication: Hachiya, Makoto; Ito, Mikinao; Matsuo, Tsukasa; Hashizume, Daisuke; Fueno, Hiroyuki; Tanaka, Kazuyoshi; Tamao, Kohei
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 10
• Pages of publication: 2666 - 2669
• a: 5.9123 ± 0.0018 Å
• b: 9.604 ± 0.003 Å
• c: 16.264 ± 0.005 Å
• α: 102.265 ± 0.005°
• β: 94.527 ± 0.005°
• γ: 97.214 ± 0.004°
• Cell volume: 889.9 ± 0.5 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1197
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No