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Information card for entry 8104890
Preview
| Coordinates | 8104890.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C43 H78 Ca O22 S2 |
|---|---|
| Calculated formula | C43 H78 Ca O22 S2 |
| SMILES | C1C[C@H]([C@@]([C@H]2CCC(=C)[C@H]([C@]12C)C[C@H](C1=CCOC1=O)S(=O)(=O)[O-])(C)CO)O.C1C[C@H]([C@@]([C@H]2CCC(=C)[C@H]([C@]12C)C[C@H](C1=CCOC1=O)S(=O)(=O)[O-])(C)CO)O.[Ca+2].O.O.O.C(=O)(C)C.O.O.O.O |
| Title of publication | Crystal structure of {tetraaqua-bis(1-(4-hydroxy-2-oxotetrahydrofuran-3-yl)-2-((4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethane-1-sulfonato-k2 O,O') calcium(II)}-{triaqua-bis(1-(4-hydroxy-2-oxotetrahydrofuran-3-yl)-2-((4aS,6R,8aS)-6-hydroxy-5-(hydroxymethyl)-5,8a-dimethyl-2-methylenedecahydronaphthalen-1-yl)ethane-1-sulfonato-k2 O,O') calcium(II)} – water – acetone (1/1/8/2) |
| Authors of publication | Chang, Ying-Jie; Ding, Yuan-Min; Zhu, Lin-Yuan; Liu, Hong-Min; Li, Wen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 1 |
| Pages of publication | 87 - 91 |
| a | 18.2539 ± 0.0003 Å |
| b | 15.3118 ± 0.0003 Å |
| c | 18.3718 ± 0.0004 Å |
| α | 90° |
| β | 91.2637 ± 0.0017° |
| γ | 90° |
| Cell volume | 5133.67 ± 0.17 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0662 |
| Residual factor for significantly intense reflections | 0.0544 |
| Weighted residual factors for significantly intense reflections | 0.147 |
| Weighted residual factors for all reflections included in the refinement | 0.1622 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 274026 (current) | 2022-03-28 | cif/ Adding structures of 8104890 via cif-deposit CGI script. |
8104890.cif |
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