Information card for entry 1502172

Structure parameters

• Formula: C20 H28 O S
• Calculated formula: C20 H28 O S
• SMILES: S=C1C2=C(C(CC2(C)C)(C)C)C(=O)C2=C1C(CC2(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: 6.0074 ± 0.0001 Å
• b: 19.0009 ± 0.0004 Å
• c: 15.4033 ± 0.0004 Å
• α: 90°
• β: 90.4817 ± 0.001°
• γ: 90°
• Cell volume: 1758.16 ± 0.07 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.065
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No