Information card for entry 7249892

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: 12.9267 ± 0.0011 Å
• b: 12.7298 ± 0.0011 Å
• c: 9.3576 ± 0.0008 Å
• α: 90°
• β: 90.901 ± 0.002°
• γ: 90°
• Cell volume: 1539.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0336
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No