Information card for entry 1504482

Structure parameters

• Formula: C32 H29 N3 O2
• Calculated formula: C32 H29 N3 O2
• SMILES: O=C(n1cncc1)[C@@H](NC(c1ccccc1)(c1ccccc1)c1ccccc1)COCc1ccccc1
• Title of publication: Structural characterization of an enantiomerically pure amino acid imidazolide and direct formation of the beta-lactam nucleus from an alpha-amino acid.
• Authors of publication: Gerstenberger, Brian S.; Lin, Jinzhen; Mimieux, Yvette S.; Brown, Lauren E.; Oliver, Allen G.; Konopelski, Joseph P.
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 3
• Pages of publication: 369 - 372
• a: 11.6384 ± 0.0008 Å
• b: 18.8748 ± 0.0013 Å
• c: 23.44 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5149.1 ± 0.6 ų
• Cell temperature: 149 ± 2 K
• Ambient diffraction temperature: 149 ± 2 K
• Number of distinct elements: 4
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0438
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0799
• Weighted residual factors for all reflections included in the refinement: 0.0842
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No