Information card for entry 7152097

Structure parameters

• Formula: C44 H52 N6 O6
• Calculated formula: C44 H52 N6 O6
• SMILES: O=C1C(=C(N[C@@H](c2ccnc3ccc(OC)cc23)[C@H]2N3C[C@@H]([C@H](C2)CC3)C=C)C1=O)N[C@@H](c1ccnc2ccc(OC)cc12)[C@H]1N2C[C@@H]([C@H](C1)CC2)C=C.O.O
• Title of publication: Enantioselective synthesis of α-deuterium labelled chiral α-amino acids via dynamic kinetic resolution of racemic azlactones.
• Authors of publication: Oh, Joong-Suk; Kim, Kyung Il; Song, Choong Eui
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 7983 - 7985
• a: 10.2837 ± 0.0002 Å
• b: 16.8731 ± 0.0003 Å
• c: 12.5611 ± 0.0002 Å
• α: 90°
• β: 109.192 ± 0.001°
• γ: 90°
• Cell volume: 2058.44 ± 0.06 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: 0.0721
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No