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Information card for entry 1513776
Preview
Coordinates | 1513776.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C14 H23 N O3 |
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Calculated formula | C14 H23 N O3 |
SMILES | O=C1N2[C@@]3([C@H](CCC1)[C@@H](C(=O)CC3)C)CCC2.O.O=C1N2[C@]3([C@@H](CCC1)[C@H](C(=O)CC3)C)CCC2.O |
Title of publication | Probing chemical space with alkaloid-inspired libraries. |
Authors of publication | McLeod, Michael C.; Singh, Gurpreet; Plampin, 3rd, James N; Rane, Digamber; Wang, Jenna L.; Day, Victor W.; Aubé, Jeffrey |
Journal of publication | Nature chemistry |
Year of publication | 2014 |
Journal volume | 6 |
Journal issue | 2 |
Pages of publication | 133 - 140 |
a | 7.867 ± 0.0003 Å |
b | 9.1892 ± 0.0004 Å |
c | 10.2943 ± 0.0004 Å |
α | 110.964 ± 0.001° |
β | 109.591 ± 0.001° |
γ | 90.081 ± 0.001° |
Cell volume | 648.44 ± 0.05 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0314 |
Residual factor for significantly intense reflections | 0.0313 |
Weighted residual factors for significantly intense reflections | 0.0767 |
Weighted residual factors for all reflections included in the refinement | 0.0768 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.08 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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