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Information card for entry 4102239
Preview
| Coordinates | 4102239.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H54 O6 |
|---|---|
| Calculated formula | C34 H54 O6 |
| SMILES | C1([C@@H](CC[C@@]2(CC3=CC[C@@H]4[C@]5(CC[C@H](C(C)(C)O[C@@H]5CC[C@]4([C@@H]3CC[C@H]2O1)C)OC(=O)C)C)C)OC(=O)C)(C)C |
| Title of publication | Biomimetic Syntheses from Squalene-Like Precursors: Synthesis of ent-Abudinol B and Reassessment of the Structure of Muzitone |
| Authors of publication | Matthew A. Boone; Rongbiao Tong; Frank E. McDonald; Sheri Lense; Rui Cao; Kenneth I. Hardcastle |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 5300 - 5308 |
| a | 13.2539 ± 0.0017 Å |
| b | 7.4121 ± 0.0009 Å |
| c | 16.7467 ± 0.0018 Å |
| α | 90° |
| β | 101.349 ± 0.006° |
| γ | 90° |
| Cell volume | 1613 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.098 |
| Residual factor for significantly intense reflections | 0.0608 |
| Weighted residual factors for significantly intense reflections | 0.1614 |
| Weighted residual factors for all reflections included in the refinement | 0.2206 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.131 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4102239.cif |
| 178768 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/22. |
4102239.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102239.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102239.cif |
| 25097 | 2011-09-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4102239 via cif-deposit CGI script. |
4102239.cif |
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Users of the data should acknowledge the original authors of the
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