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Information card for entry 4028542
Preview
Coordinates | 4028542.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H40 N4 O6 |
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Calculated formula | C28 H40 N4 O6 |
SMILES | C(C)(C)(C)NC(=O)C[C@H]1C(=O)N2[C@@]([C@@H](C1)C(=O)N(C)C)(C)C(=O)Nc1ccccc1C(=O)CC2.C(=O)(C)C.C(C)(C)(C)NC(=O)C[C@@H]1C(=O)N2[C@]([C@H](C1)C(=O)N(C)C)(C)C(=O)Nc1ccccc1C(=O)CC2.C(=O)(C)C |
Title of publication | Emulating the Logic of Monoterpenoid Alkaloid Biogenesis to Access a Skeletally Diverse Chemical Library |
Authors of publication | Song Liu; John S. Scotti; Sergey A. Kozmin |
Journal of publication | Journal of Organic Chemistry |
Year of publication | 2013 |
Journal volume | 78 |
Pages of publication | 8645 - 8654 |
a | 14.162 ± 0.005 Å |
b | 11.289 ± 0.004 Å |
c | 33.764 ± 0.011 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5398 ± 3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 4 |
Space group number | 61 |
Hermann-Mauguin space group symbol | P b c a |
Hall space group symbol | -P 2ac 2ab |
Residual factor for all reflections | 0.0778 |
Residual factor for significantly intense reflections | 0.0612 |
Weighted residual factors for significantly intense reflections | 0.1626 |
Weighted residual factors for all reflections included in the refinement | 0.1719 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.976 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4028542.html
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Users of the data should acknowledge the original authors of the
structural data.