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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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2019294.html
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