Information card for entry 7060605

Structure parameters

• Formula: C15 H20 N2 O4 S Si
• Calculated formula: C15 H20 N2 O4 S Si
• SMILES: S(CC[Si]123OCC[N]3(CCO1)CCO2)c1oc2c(n1)cccc2
• 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: 13.937 ± 0.008 Å
• b: 7.336 ± 0.004 Å
• c: 15.771 ± 0.008 Å
• α: 90°
• β: 95.94 ± 0.03°
• γ: 90°
• Cell volume: 1603.8 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0738
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0563
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No