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Information card for entry 1502003
Preview
| Coordinates | 1502003.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C32 H70 O14 |
|---|---|
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1502003.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1502003.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1502003.cif |
| 35333 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1502002, 1502003 via cif-deposit CGI script. |
1502003.cif |
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Users of the data should acknowledge the original authors of the
structural data.