Information card for entry 7241183

Structure parameters

• Chemical name: C18H15NO3S
• Formula: C18 H15 N O3 S
• Calculated formula: C18 H15 N O3 S
• Title of publication: Rational Structure Design of Isoxazolone-based Crystals with Large Second-Order Optical Nonlinearity
• Authors of publication: Gao, Mingxiao; Zhang, Xinyuan; Guo, Yangwu; Yao, Jiyong; Zhang, Guochun; Hu, Zhanggui; Wu, Yicheng
• Journal of publication: CrystEngComm
• Year of publication: 2020
• a: 11.8019 ± 0.0001 Å
• b: 5.804 Å
• c: 22.3747 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1532.63 ± 0.019 ų
• Cell temperature: 297 ± 0.3 K
• Ambient diffraction temperature: 297 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0287
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0724
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No