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Information card for entry 4110000
Preview
Coordinates | 4110000.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H31 N |
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Calculated formula | C20 H31 N |
SMILES | C1CCC([C@H]2CC[C@]3([C@H]([C@]12C)CC=C(C3)C)CC#N)(C)C |
Title of publication | 16-Aza-ent-beyerane and 16-Aza-ent-trachylobane: Potent Mechanism-Based Inhibitors of Recombinantent-Kaurene Synthase from Arabidopsis thaliana |
Authors of publication | Arnab Roy; Frank G. Roberts; P. Ross Wilderman; Ke Zhou; Reuben J. Peters; Robert M. Coates |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2007 |
Journal volume | 129 |
Pages of publication | 12453 - 12460 |
a | 7.903 ± 0.006 Å |
b | 9.454 ± 0.007 Å |
c | 11.846 ± 0.009 Å |
α | 90° |
β | 97.736 ± 0.012° |
γ | 90° |
Cell volume | 877 ± 1.1 Å3 |
Cell temperature | 193 ± 2 K |
Ambient diffraction temperature | 193 ± 2 K |
Number of distinct elements | 3 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.0616 |
Residual factor for significantly intense reflections | 0.0462 |
Weighted residual factors for significantly intense reflections | 0.1138 |
Weighted residual factors for all reflections included in the refinement | 0.1241 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.911 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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