Information card for entry 7249891

Structure parameters

• Formula: C17 H20 N2 S
• Calculated formula: C17 H20 N2 S
• Title of publication: Separation of isomers of chiral thiourea derivatives via spontaneous resolution and rationale of molecular recognition
• Authors of publication: Dwivedi, Astha M.; Gonnade, Rajesh G.; Sahoo, Suban K.; Bedekar, Ashutosh V.
• Journal of publication: CrystEngComm
• Year of publication: 2025
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 1240 - 1247
• a: 10.2178 ± 0.0002 Å
• b: 10.2178 ± 0.0002 Å
• c: 13.0003 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1175.44 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No