Information card for entry 1545031

Structure parameters

• Formula: C17 H15 N O2 S
• Calculated formula: C17 H15 N O2 S
• SMILES: S(C(c1ccccc1)COC(=O)c1ccc(cc1)C)C#N
• Title of publication: Organocatalytic Regioselective Concomitant Thiocyanation and Acylation of Oxiranes Using Aroyl Isothiocyanates.
• Authors of publication: Modi, Anju; Ali, Wajid; Patel, Bhisma K.
• Journal of publication: Organic letters
• Year of publication: 2017
• a: 8.2271 ± 0.0002 Å
• b: 10.0704 ± 0.0002 Å
• c: 19.1028 ± 0.0005 Å
• α: 90°
• β: 98.364 ± 0.001°
• γ: 90°
• Cell volume: 1565.84 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0695
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No