Information card for entry 1567932

Structure parameters

• Chemical name: 5-(4-Methoxyphenyl)-1-[4-(4-methoxyphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole
• Formula: C29 H25 N3 O3 S
• Calculated formula: C29 H25 N3 O3 S
• Title of publication: 5-(4-Methoxyphenyl)-1-[4-(4-methoxyphenyl)thiazol-2-yl]-3-[4-(prop-2-ynyloxy)phenyl]-4,5-dihydro-1<i>H</i>-pyrazole
• Authors of publication: Archana, Sreeramapura D.; Nagma Banu, Holalagudu A.; Kalluraya, Balakrishna; Yathirajan, Hemmige S.; Balerao, Rishik; Butcher, Ray J.
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 11
• Pages of publication: x221047
• a: 13.9677 ± 0.0011 Å
• b: 9.7997 ± 0.0005 Å
• c: 18.4125 ± 0.0014 Å
• α: 90°
• β: 92.98 ± 0.003°
• γ: 90°
• Cell volume: 2516.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0777
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No