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Information card for entry 4026056
Preview
| Coordinates | 4026056.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | MBB I-117 |
|---|---|
| Formula | C26 H34 N2 O4 |
| Calculated formula | C26 H34 N2 O4 |
| SMILES | C1(=O)[C@@H]([C@H](CC)C)N(C(=O)[C@H]([C@H](CC)C)N1OCc1ccccc1)OCc1ccccc1 |
| Title of publication | Synthesis-Guided Structure Revision of the Sarcodonin, Sarcoviolin, and Hydnellin Natural Product Family |
| Authors of publication | David W. Lin; Takeshi Masuda; Moritz B. Biskup; Jonathan D. Nelson; Phil S. Baran |
| Journal of publication | Journal of Organic Chemistry |
| Year of publication | 2011 |
| Journal volume | 76 |
| Pages of publication | 1013 - 1030 |
| a | 6.2724 ± 0.0002 Å |
| b | 8.1395 ± 0.0003 Å |
| c | 11.915 ± 0.0005 Å |
| α | 99.035 ± 0.003° |
| β | 95.226 ± 0.003° |
| γ | 96.713 ± 0.003° |
| Cell volume | 592.92 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0537 |
| Residual factor for significantly intense reflections | 0.0465 |
| Weighted residual factors for significantly intense reflections | 0.1219 |
| Weighted residual factors for all reflections included in the refinement | 0.1274 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301812 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure. |
4026056.cif |
| 204147 | 2017-12-11 | cif/ Correcting the '_space_group.centring_type' data item enumeration values with the help of the cif_fix_values script from the cod-tools package revision 5887. |
4026056.cif |
| 178439 | 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 4/02/60. |
4026056.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4026056.cif |
| 37466 | 2012-03-02 | ../uploads/cif-deposit/cod/cif Adding structures of 4026056 via cif-deposit CGI script. |
4026056.cif |
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Users of the data should acknowledge the original authors of the
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