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Information card for entry 2019295
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| Coordinates | 2019295.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | Physalin B epoxyphysalin B acetone monosolvate |
|---|---|
| Chemical name | Physalin B epoxyphysalin B acetone monosolvate |
| Formula | C59 H66 O19.67 |
| Calculated formula | C59 H66 O19.669 |
| 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]4C[C@H]3O[C@]43[C@]2(C)C(=O)C=CC4)O1)C.O=C1O[C@@H]2C[C@]3(C)[C@H]1CO[C@@]14O[C@@]5([C@H]3C4=O)[C@@]2(C)OC(=O)[C@]5(O)CC[C@H]2[C@H]1CC=C1CC=CC(=O)[C@]21C.CC(=O)C |
| 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 | 12.4859 ± 0.0004 Å |
| b | 14.1716 ± 0.0004 Å |
| c | 14.6559 ± 0.0007 Å |
| α | 90° |
| β | 96.829 ± 0.003° |
| γ | 90° |
| Cell volume | 2574.89 ± 0.17 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 | 0.0739 |
| Residual factor for significantly intense reflections | 0.0638 |
| Weighted residual factors for significantly intense reflections | 0.1684 |
| Weighted residual factors for all reflections included in the refinement | 0.1752 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2019295.cif |
| 92118 | 2014-01-12 | cif/ Adding structures of 2019294, 2019295 via cif-deposit CGI script. |
2019295.cif |
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