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Information card for entry 1504531
Preview
| Coordinates | 1504531.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C27 H41 N O8 S |
|---|---|
| Calculated formula | C27 H41 N O8 S |
| SMILES | C(=O)([C@@H]([C@H]([C@H]1[C@H](C/C=C/c2ccccc2)OC(C)(C)O1)NS(=O)C(C)(C)C)OC(=O)OC(C)(C)C)OC |
| Title of publication | Rapid assembly of the polyhydroxylated beta-amino acid constituents of microsclerodermins C, D, and E. |
| Authors of publication | Hjelmgaard, Thomas; Faure, Sophie; Lemoine, Pascale; Viossat, Bernard; Aitken, David J. |
| Journal of publication | Organic letters |
| Year of publication | 2008 |
| Journal volume | 10 |
| Journal issue | 5 |
| Pages of publication | 841 - 844 |
| a | 11.422 ± 0.005 Å |
| b | 11.628 ± 0.002 Å |
| c | 22.718 ± 0.005 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3017.3 ± 1.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1707 |
| Residual factor for significantly intense reflections | 0.0402 |
| Weighted residual factors for significantly intense reflections | 0.0861 |
| Weighted residual factors for all reflections included in the refinement | 0.1122 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.909 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1504531.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1504531.cif |
| 171394 | 2015-12-10 | cif/1/50/ (antanas@echidna.ibt.lt) Removing _chemical_name_systematic tag with malformed value from entry 1504531. |
1504531.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1504531.cif |
| 42146 | 2012-03-13 | ../uploads/cif-deposit/cod/cif Adding structures of 1504531 via cif-deposit CGI script. |
1504531.cif |
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Users of the data should acknowledge the original authors of the
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