Information card for entry 7210150

Structure parameters

• Formula: C22 H16 F N3 O2 S
• Calculated formula: C22 H16 F N3 O2 S
• SMILES: s1c(nnc1NC(=O)c1ccc(cc1)C)c1ccc(F)c(Oc2ccccc2)c1
• Title of publication: Quantitative crystal structure analysis of 1,3,4-thiadiazole derivatives
• Authors of publication: Panini, Piyush; Mohan, T. P.; Gangwar, Usma; Sankolli, Ravish; Chopra, Deepak
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 22
• Pages of publication: 4549
• a: 8.2327 ± 0.0016 Å
• b: 8.8616 ± 0.0017 Å
• c: 13.577 ± 0.003 Å
• α: 87.741 ± 0.012°
• β: 85.797 ± 0.01°
• γ: 73.758 ± 0.01°
• Cell volume: 948.2 ± 0.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0951
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1412
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No