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Information card for entry 2019294
Preview
| Coordinates | 2019294.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Physalin B acetone hemisolvate 0.11-hydrate |
|---|---|
| Chemical name | (8<i>R</i>,9<i>S</i>,10<i>R</i>,13<i>S</i>,14<i>R</i>,16<i>S</i>,17<i>R</i>,20<i>S</i>,22<i>R</i>,24<i>R</i>,25<i>S</i>)-16,24-Cyclo-13,14-secoergosta-2,5-diene-1,15-dioxo-14:17,14:27-diepoxy-13-hydroxy-18,26-dioic acid 18:20,26:22-di-γ-lactone δ-lactone acetone hemisolvate 0.11-hydrate |
| Formula | C29.5 H33.22 O9.61 |
| Calculated formula | C29.5 H33.216 O9.608 |
| SMILES | O=C1O[C@@H]2C[C@@]3([C@H]1CO[C@@]14C(=O)[C@@H]3[C@@]3([C@@]2(C)OC(=O)[C@]3(O)CC[C@H]2[C@H]4CC=C3[C@]2(C)C(=O)C=CC3)O1)C.CC(=O)C.O |
| Title of publication | Isolation, pharmacological activity and structure determination of physalin B and 5β,6β-epoxyphysalin B isolated from Congolese <i>Physalis angulata</i> L. |
| Authors of publication | Mangwala Kimpende, Peter; Lusakibanza, Mariano; Mesia, Kahunu; Tona, Lutete; Tits, Monique; Angenot, Luc; Frédérich, Michel; Van Meervelt, Luc |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 12 |
| Pages of publication | 1557 - 1562 |
| a | 12.5153 ± 0.0009 Å |
| b | 14.1333 ± 0.0011 Å |
| c | 14.6716 ± 0.001 Å |
| α | 90° |
| β | 96.863 ± 0.004° |
| γ | 90° |
| Cell volume | 2576.6 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0699 |
| Residual factor for significantly intense reflections | 0.0558 |
| Weighted residual factors for significantly intense reflections | 0.136 |
| Weighted residual factors for all reflections included in the refinement | 0.1473 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176760 (current) | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2019294.cif |
| 135583 | 2015-05-05 | cif/1-2: Fixing some formulae and Z values |
2019294.cif |
| 92118 | 2014-01-12 | cif/ Adding structures of 2019294, 2019295 via cif-deposit CGI script. |
2019294.cif |
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Users of the data should acknowledge the original authors of the
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