Information card for entry 7060606

Structure parameters

• Formula: C15 H20 N2 O3 S2 Si
• Calculated formula: C15 H20 N2 O3 S2 Si
• SMILES: S(c1sc2c(n1)cccc2)CC[Si]123OCC[N]3(CCO1)CCO2
• Title of publication: The synthesis, characterization, and theoretical analysis of novel Si-substituted silylethyl derivatives of 2-mercaptobenzoxazole and 2-mercaptobenzothiazole
• Authors of publication: Trofimova, Olga; Grebneva, Ekaterina; Bolgova, Yuliya; Belogolova, Elena; Emel’yanov, Artem; Albanov, Alexander; Borodina, Tat’yana; Ivanova, Anastasiya; Korzhova, Svetlana; Pozdnyakov, Alexander
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 21
• Pages of publication: 9416 - 9426
• a: 13.187 ± 0.005 Å
• b: 10.587 ± 0.004 Å
• c: 13.213 ± 0.005 Å
• α: 90°
• β: 117.361 ± 0.016°
• γ: 90°
• Cell volume: 1638.3 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0253
• Residual factor for significantly intense reflections: 0.0239
• Weighted residual factors for significantly intense reflections: 0.0626
• Weighted residual factors for all reflections included in the refinement: 0.0638
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No