Information card for entry 7127330

Structure parameters

• Chemical name: Methyl 4''-(tert-butyl)-6'-(methylthio)-[1,1':3',1''-terphenyl]-4'-carboxylate
• Formula: C25 H26 O2 S
• Calculated formula: C25 H26 O2 S
• Title of publication: Regioselective benzannulation of allylic sulfur ylides with ynones: a rapid access to substituted thioanisoles.
• Authors of publication: Parameshwar, Matam; Singam, Maneesh Kumar Reddy; Nagireddy, Attunuri; Nanubolu, Jagadeesh Babu; Reddy, Maddi Sridhar
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 87
• Pages of publication: 13457 - 13460
• a: 10.361 ± 0.005 Å
• b: 22.362 ± 0.01 Å
• c: 10.254 ± 0.004 Å
• α: 90°
• β: 113.65 ± 0.008°
• γ: 90°
• Cell volume: 2176.2 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0649
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No