Information card for entry 1504481

Structure parameters

• Formula: C44 H38 N2 O3
• Calculated formula: C44 H38 N2 O3
• SMILES: O=C1N([C@H]([C@@H]1C(=O)N(Cc1ccccc1)c1ccccc1)COCc1ccccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 23.562 ± 0.003 Å
• b: 23.562 ± 0.003 Å
• c: 16.129 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 7755 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No