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Information card for entry 4102241
Preview
| Coordinates | 4102241.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H50 O4 |
|---|---|
| Calculated formula | C30 H50 O4 |
| SMILES | C1([C@@H](CC[C@@]2(CC3=C([C@]4([C@H](CC3)[C@]3(CC[C@H](C(C)(C)O[C@@H]3CC4)O)C)C)CC[C@H]2O1)C)O)(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 | 12.194 ± 0.003 Å |
| b | 17.305 ± 0.004 Å |
| c | 25.66 ± 0.006 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5415 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.2062 |
| Residual factor for significantly intense reflections | 0.0803 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1295 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| 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. |
4102241.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. |
4102241.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4102241.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4102241.cif |
| 25099 | 2011-09-09 | ../uploads/cif-deposit/cod/cif Adding structures of 4102241 via cif-deposit CGI script. |
4102241.cif |
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Users of the data should acknowledge the original authors of the
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