Information card for entry 7225902

Structure parameters

• Formula: C17 H16 N2 O3 S
• Calculated formula: C17 H16 N2 O3 S
• SMILES: S=C(NC(=O)c1ccccc1)N[C@@H](C(=O)O)Cc1ccccc1
• Title of publication: Ru(II)-p-cymene complexes containing ester of chiral D/L-phenylalanine derived aroylthiourea ligands for enantioselective reduction of pro-chiral ketones
• Authors of publication: Mary Sheeba, Mani; Muthu Tamizh, M.; Babu, S. Ganesh; Bhuvanesh, Nattamai; Karvembu, R.
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 11.9242 ± 0.0006 Å
• b: 26.5717 ± 0.0013 Å
• c: 5.0373 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1596.05 ± 0.15 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1084
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No