Information card for entry 2005934

Structure parameters

• Chemical name: Bis[(S)-(-)-α-Methylbenzyl]thiourea
• Formula: C17 H20 N2 S
• Calculated formula: C17 H20 N2 S
• SMILES: S=C(N[C@H](C)c1ccccc1)N[C@H](C)c1ccccc1
• Title of publication: Bis[(<i>S</i>)-({-})-α-methylbenzyl]thiourea
• Authors of publication: Bailey, P. J.; Grant, K. J.; Parsons, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 247 - 248
• a: 10.3144 ± 0.0012 Å
• b: 10.3144 ± 0.0012 Å
• c: 13.177 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1214 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections: 0.0788
• Weighted residual factors for significantly intense reflections: 0.0667
• Goodness-of-fit parameter for all reflections: 1.018
• Goodness-of-fit parameter for significantly intense reflections: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No