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Information card for entry 1502003
Preview
Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1502003.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C32 H70 O14 |
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Calculated formula | C32 H60 O14 |
SMILES | O1[C@]2([C@H](CC[C@@H]1[C@](O)(C)[C@@H](OC(=O)C)C/C=C(\C)CC[C@@H](O)C(O)(C)C)[C@@]1([C@@H](CC2)C([C@H](CC1)O)(C)C)C)C.O.O.O.O.O.O.O |
Title of publication | Phyteumosides A and B: new saponins with unique triterpenoid aglycons from Phyteuma orbiculare L. |
Authors of publication | Abbet, Christian; Neuburger, Markus; Wagner, Trixie; Quitschau, Melanie; Hamburger, Matthias; Potterat, Olivier |
Journal of publication | Organic letters |
Year of publication | 2011 |
Journal volume | 13 |
Journal issue | 6 |
Pages of publication | 1354 - 1357 |
a | 50.084 ± 0.004 Å |
b | 5.9938 ± 0.0006 Å |
c | 13.2247 ± 0.001 Å |
α | 90° |
β | 105.051 ± 0.004° |
γ | 90° |
Cell volume | 3833.8 ± 0.6 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 3 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.104 |
Residual factor for significantly intense reflections | 0.0833 |
Weighted residual factors for all reflections | 0.116 |
Weighted residual factors for significantly intense reflections | 0.0862 |
Weighted residual factors for all reflections included in the refinement | 0.0862 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.9263 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1502003.html
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Users of the data should acknowledge the original authors of the
structural data.