Information card for entry 7152187

Structure parameters

• Formula: C46 H52 N6 S
• Calculated formula: C46 H52 N6 S
• SMILES: S=C(N[C@H](c1ccnc2ccccc12)[C@@H]1N2CC[C@H](C1)[C@@H](C2)C=C)N[C@H](c1ccnc2ccccc12)[C@@H]1N2CC[C@H](C1)[C@@H](C2)C=C.c1(ccccc1)C
• Title of publication: Self-association free bifunctional thiourea organocatalysts: synthesis of chiral α-amino acids via dynamic kinetic resolution of racemic azlactones.
• Authors of publication: Oh, Joong-Suk; Lee, Ji-Woong; Ryu, Tae Hee; Lee, Jae Heon; Song, Choong Eui
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 5
• Pages of publication: 1052 - 1055
• a: 11.6327 ± 0.0011 Å
• b: 11.6667 ± 0.001 Å
• c: 15.0995 ± 0.0013 Å
• α: 90°
• β: 104.81 ± 0.004°
• γ: 90°
• Cell volume: 1981.2 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1018
• Residual factor for significantly intense reflections: 0.0684
• Weighted residual factors for significantly intense reflections: 0.1819
• Weighted residual factors for all reflections included in the refinement: 0.2095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No