Information card for entry 1547080

Structure parameters

• Formula: C19 H22 O2 S2
• Calculated formula: C19 H22 O2 S2
• SMILES: s1c(c(C2=C(C(=O)CC2(OC)C)c2c(sc(c2)C)C)cc1C)C
• Title of publication: Aerobic Dimerization of Ethyl 4-Thienyl-3-ketobutanoate toward a Modifiable Photochromic Diarylethene Precursor.
• Authors of publication: Lvov, Andrey G.; Milevsky, Nikita A.; Yanina, Anna M.; Kachala, Vadim V.; Shirinian, Valerii Z.
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 16
• Pages of publication: 4395 - 4398
• a: 11.401 ± 0.003 Å
• b: 9.001 ± 0.002 Å
• c: 17.228 ± 0.005 Å
• α: 90°
• β: 100.234 ± 0.007°
• γ: 90°
• Cell volume: 1739.8 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0928
• Residual factor for significantly intense reflections: 0.0599
• Weighted residual factors for significantly intense reflections: 0.1459
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No