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Information card for entry 1504481
Preview
Coordinates | 1504481.cif |
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Original paper (by DOI) | HTML |
Formula | C44 H38 N2 O3 |
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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 Å3 |
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 |
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The link is: https://www.crystallography.net/1504481.html
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