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Information card for entry 8102550
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| Coordinates | 8102550.cif |
|---|---|
| External links | ChemSpider |
| Common name | Taibaihenryiin A |
|---|---|
| Chemical name | 1R,2S,3R,5S,8S,9S,10S,15S)-9,10,15-trihydroxy-2,12,12-trimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.1^5,8^.0^1,11^.0^2,8^]octadec-3-yl acetate |
| Formula | C22 H33 O8.5 |
| Calculated formula | C22 H33 O8.5 |
| SMILES | O=C1C(=C)[C@@H]2C[C@@H](OC(=O)C)[C@H]3[C@@]45[C@H]([C@H](O)[C@@](O)(OC5)[C@]13C2)C(CC[C@@H]4O)(C)C.O.O |
| Title of publication | Crystal structure of (1R,2S,3R,5S,8S,9S,10S,15S)-9,10,15-trihydroxy-2,12,12-trimethyl-6-methylene-7-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]-octadec-3-yl acetate sesquihydrate, C22H30O7 · 1.5H2O |
| Authors of publication | Hao Shi; Liu Yang |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2009 |
| Journal volume | 224 |
| Journal issue | 4 |
| Pages of publication | 533 |
| a | 19.187 ± 0.002 Å |
| b | 11.5213 ± 0.0012 Å |
| c | 12.3449 ± 0.0014 Å |
| α | 90° |
| β | 124.563 ± 0.002° |
| γ | 90° |
| Cell volume | 2247.3 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 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 | 0.0631 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.0975 |
| Weighted residual factors for all reflections included in the refinement | 0.112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102550.cif |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
8102550.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102550.cif |
| 13289 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102550 via cif-deposit CGI script. |
8102550.cif |
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