Information card for entry 7242372

Structure parameters

• Chemical name: 1-{2-[3-(4-Bromophenyl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-1-yl]-4-methyl-1,3-thiazol-5-yl}ethan-1-one
• Formula: C22 H20 Br N3 O2 S
• Calculated formula: C22 H20 Br N3 O2 S
• SMILES: Brc1ccc(cc1)C1=NN(C(C1)c1ccc(OC)cc1)c1sc(c(n1)C)C(=O)C
• Title of publication: Crystal engineering with pyrazolyl-thiazole derivatives: structure-directing role of π-stacking and σ-hole interactions
• Authors of publication: Ahmed, Muhammad Naeem; Madni, Murtaza; Anjum, Shaista; Andleeb, Saiqa; Hameed, Shahid; Khan, Abdul Majeed; Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Gil, Diego M.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2021
• Journal volume: 23
• Journal issue: 18
• Pages of publication: 3276 - 3287
• a: 7.3329 ± 0.0004 Å
• b: 11.3359 ± 0.0007 Å
• c: 13.3196 ± 0.0007 Å
• α: 105.658 ± 0.003°
• β: 92.689 ± 0.002°
• γ: 97.255 ± 0.003°
• Cell volume: 1053.76 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0809
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No