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Information card for entry 2240880
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| Coordinates | 2240880.cif |
|---|---|
| Structure factors | 2240880.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 4α-Hydroxy-5α,8β(H)-eudesm-7(11)-en-8,12-olide monohydrate |
|---|---|
| Formula | C15 H24 O4 |
| Calculated formula | C15 H24 O4 |
| SMILES | C1CC[C@@]([C@@H]2CC3=C(C(=O)O[C@H]3C[C@@]12C)C)(C)O.O |
| Title of publication | Crystal structure of 4α-hydroxy-5α,8β(H)-eudesm-7(11)-en-8,12-olide monohydrate |
| Authors of publication | Lu, Qiang-Qiang; Shi, Xin-Wei; Yang, Xing-Ke |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 7 |
| Pages of publication | o518 |
| a | 10.2495 ± 0.0002 Å |
| b | 7.1061 ± 0.0001 Å |
| c | 10.5275 ± 0.0002 Å |
| α | 90° |
| β | 100.026 ± 0.001° |
| γ | 90° |
| Cell volume | 755.05 ± 0.02 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0525 |
| Residual factor for significantly intense reflections | 0.0518 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1273 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.137 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181908 (current) | 2016-04-06 | hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/08 |
2240880.cif 2240880.hkl |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
2240880.cif 2240880.hkl |
| 139739 | 2015-06-28 | cif/ hkl/ Adding structures of 2240880 via cif-deposit CGI script. |
2240880.cif 2240880.hkl |
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Users of the data should acknowledge the original authors of the
structural data.