Information card for entry 7051669

Structure parameters

• Common name: Bis-((S)-napthalenylethyl)thiourea
• Formula: C27 H30 N2 O S2
• Calculated formula: C27 H30 N2 O S2
• SMILES: S=C(N[C@H](c1c2c(cccc2)ccc1)C)N[C@H](c1c2ccccc2ccc1)C.S(=O)(C)C
• Title of publication: Crystallographic, 1H NMR and CD studies of sterically strained thiourea anion receptors possessing two stereogenic centres
• Authors of publication: Ali, Haslin Dato Paduka; Quinn, Susan J.; McCabe, Thomas; Kruger, Paul E.; Gunnlaugsson, Thorfinnur
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 4
• Pages of publication: 793
• a: 17.0684 ± 0.0015 Å
• b: 8.0774 ± 0.0007 Å
• c: 18.8459 ± 0.0017 Å
• α: 90°
• β: 109.117 ± 0.002°
• γ: 90°
• Cell volume: 2455 ± 0.4 ų
• Cell temperature: 396 ± 2 K
• Ambient diffraction temperature: 396 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No