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Information card for entry 4026589
Preview
| Coordinates | 4026589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H36 N2 O7 |
|---|---|
| Calculated formula | C27 H36 N2 O7 |
| SMILES | [C@H]1(CC[C@H]2[C@@H](CCC(=O)[C@](C[C@@H]12)(CCC=C(C)C)C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C.[C@@H]1(CC[C@@H]2[C@H](CCC(=O)[C@@](C[C@H]12)(CCC=C(C)C)C)COC(=O)c1cc(cc(c1)N(=O)=O)N(=O)=O)C |
| Title of publication | Synthetic Studies on Dicyclopenta[a,d]cyclooctane Terpenoids: Construction of the Core Structure of Fusicoccins and Ophiobolins on the Route Involving a Wagner-Meerwein Rearrangement |
| Authors of publication | Michał Michalak; Karol Michalak; Zofia Urbanczyk-Lipkowska; Jerzy Wicha |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 7497 - 7509 |
| a | 27.836 ± 0.004 Å |
| b | 8.721 ± 0.0006 Å |
| c | 10.6844 ± 0.0011 Å |
| α | 90° |
| β | 90.219 ± 0.01° |
| γ | 90° |
| Cell volume | 2593.7 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0544 |
| Residual factor for significantly intense reflections | 0.0336 |
| Weighted residual factors for significantly intense reflections | 0.0652 |
| Weighted residual factors for all reflections included in the refinement | 0.0693 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.881 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178444 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/65. |
4026589.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026589.cif |
| 39691 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4026589 via cif-deposit CGI script. |
4026589.cif |
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Users of the data should acknowledge the original authors of the
structural data.