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Information card for entry 2008118
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| Coordinates | 2008118.cif |
|---|---|
| Structure factors | 2008118.hkl |
| Original IUCr paper | HTML |
| Common name | Scalarin |
|---|---|
| Chemical name | 12α-acetoxy-19α-hydroxyscalar-19,20-olide methanol solvate |
| Formula | C28 H44 O6 |
| Calculated formula | C28 H44 O6 |
| SMILES | O([C@H]1C[C@H]2[C@@](CC[C@H]3C(CCC[C@]23C)(C)C)([C@H]2[C@]1([C@@H]1C(=CC2)C(=O)O[C@H]1O)C)C)C(=O)C.OC |
| Title of publication | Scalarolide and scalarin, sesterterpenes from Cacospongia and Ircinia sponges |
| Authors of publication | Cambie, Richard C.; Rickard, Clifton E. F.; Rutledge, P. Stewart; Yang, Xiao-Shuang |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 1999 |
| Journal volume | 55 |
| Journal issue | 1 |
| Pages of publication | 112 - 114 |
| a | 6.3833 ± 0.0003 Å |
| b | 10.9108 ± 0.0006 Å |
| c | 37.2967 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2597.6 ± 0.2 Å3 |
| Cell temperature | 203 ± 2 K |
| Ambient diffraction temperature | 203 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0934 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for all reflections included in the refinement | 0.1346 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|
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