Information card for entry 1545030

Structure parameters

• Formula: C11 H10 Cl N O2 S
• Calculated formula: C11 H10 Cl N O2 S
• SMILES: ClCC(OC(=O)c1ccccc1)CSC#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: 5.6654 ± 0.0015 Å
• b: 8.296 ± 0.002 Å
• c: 13.194 ± 0.004 Å
• α: 83.624 ± 0.018°
• β: 85.285 ± 0.016°
• γ: 79.966 ± 0.016°
• Cell volume: 605.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0412
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1262
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No