Information card for entry 7151244

Structure parameters

• Formula: C13 H18 O2 S
• Calculated formula: C13 H18 O2 S
• SMILES: S1[C@]2(OC(=O)C=C1)[C@@]1(CC[C@H](C2)C1(C)C)C
• Title of publication: Reaction of thioketones with propiolic acids.
• Authors of publication: Okuma, Kentaro; Koda, Masahiro; Maekawa, Shinobu; Shioji, Kosei; Inoue, Tohru; Kurisaki, Tsutomu; Wakita, Hisanobu; Yokomori, Yoshinobu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2006
• Journal volume: 4
• Journal issue: 14
• Pages of publication: 2745 - 2752
• a: 7.69 ± 0.05 Å
• b: 9.26 ± 0.05 Å
• c: 17.15 ± 0.05 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1221 ± 11 ų
• Cell temperature: 298 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0781
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1291
• Weighted residual factors for all reflections included in the refinement: 0.1502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No