Information card for entry 1573305

Structure parameters

• Formula: C17 H22 F N3 O3 S
• Calculated formula: C17 H22 F N3 O3 S
• Title of publication: Investigation of the linear and nonlinear optical properties in the crystalline phase of a pyrimidine derivative-a potential nonlinear optical material: analysis of its structure, reactivity, and docking studies.
• Authors of publication: Potla, Krishna Murthy; Asiri, Yahya I.; Rani, Nannapaneni Usha; Osório, Francisco A P; Valverde, Clodoaldo; Raja, Murugesan; Armaković, Sanja J; Armaković, Stevan
• Journal of publication: RSC advances
• Year of publication: 2024
• Journal volume: 14
• Journal issue: 51
• Pages of publication: 37709 - 37724
• a: 7.7519 ± 0.001 Å
• b: 17.548 ± 0.002 Å
• c: 26.884 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3657 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.133
• Weighted residual factors for all reflections included in the refinement: 0.1673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No