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Information card for entry 4028599
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Coordinates | 4028599.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | (R)-phenylglycinol salt of (+)-Trans-(1R,2R,5S)-3-(tert-butoxy- carbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid. |
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Formula | C19 H28 N2 O5 |
Calculated formula | C19 H28 N2 O5 |
SMILES | O=C([O-])[C@H]1[C@@H]2C[C@@H]2CN1C(=O)OC(C)(C)C.c1ccccc1[C@H](CO)[NH3+] |
Title of publication | Synthesis of All Four Stereoisomers of 3-(tert-Butoxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic Acid |
Authors of publication | Bettina Bakonyi; Markus Furegati; Christian Kramer; Luigi La Vecchia; Flavio Ossola |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 9328 - 9339 |
a | 6.03 ± 0.006 Å |
b | 7.997 ± 0.007 Å |
c | 39.32 ± 0.04 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 1896 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0323 |
Residual factor for significantly intense reflections | 0.0318 |
Weighted residual factors for significantly intense reflections | 0.0802 |
Weighted residual factors for all reflections included in the refinement | 0.0805 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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