Information card for entry 7247701

Structure parameters

• Chemical name: 2-[(4-Tertbutylphenylmethyl)sulfanyl]-5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazole
• Formula: C22 H26 N2 O4 S
• Calculated formula: C22 H26 N2 O4 S
• Title of publication: Crystal engineering with 1,3,4-oxadiazole derivatives: on the importance of CH⋯N and CH⋯π interactions
• Authors of publication: Ahmed, Muhammad Naeem; Akhtar, Maheen; Andleeb, Hina; Bashir, Muhammad Adnan; Ibrahim, Mahmoud A. A.; Sidhom, Peter A.; Arshad, Ifzan; Tahir, Muhammad Nawaz; Gil, Diego M.; Gomila, Rosa M.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 48
• Pages of publication: 6710 - 6718
• a: 10.4066 ± 0.0001 Å
• b: 24.9033 ± 0.0002 Å
• c: 8.8792 ± 0.0001 Å
• α: 90°
• β: 97.936 ± 0.001°
• γ: 90°
• Cell volume: 2279.08 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.048
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1342
• Weighted residual factors for all reflections included in the refinement: 0.1372
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No