Information card for entry 7216909

Structure parameters

• Formula: C23 H32 N6 O2 S
• Calculated formula: C23 H32 N6 O2 S
• SMILES: S=C(NCc1nc(C(=O)NCCCC)ccc1)NCc1nc(ccc1)C(=O)NCCCC
• Title of publication: Enantioselective amino acid recognition using acyclic thiourea receptors
• Authors of publication: Kyne, Graham M.; Light, Mark E.; Hursthouse, Mike B.; Mendoza, Javier de; Kilburn, Jeremy D.
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1258
• a: 9.4566 ± 0.0003 Å
• b: 10.7149 ± 0.0004 Å
• c: 13.2326 ± 0.0004 Å
• α: 89.975 ± 0.002°
• β: 79.123 ± 0.002°
• γ: 65.1932 ± 0.0012°
• Cell volume: 1190.56 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0529
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No