Information card for entry 7210151

Structure parameters

• Formula: C22 H16 F N3 O3 S
• Calculated formula: C22 H16 F N3 O3 S
• SMILES: c1ccc(cc1)Oc1c(ccc(c1)c1nnc(NC(=O)c2ccc(cc2)OC)s1)F
• 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: 8.4625 ± 0.0004 Å
• b: 8.7356 ± 0.0004 Å
• c: 13.4092 ± 0.0006 Å
• α: 86.664 ± 0.003°
• β: 82.318 ± 0.003°
• γ: 74.281 ± 0.003°
• Cell volume: 945.39 ± 0.08 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: 0.0951
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No