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Information card for entry 1507956
Preview
| Coordinates | 1507956.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Formula | C31 H50 Cl2 O8 Si |
|---|---|
| Calculated formula | C31 H50 Cl2 O8 Si |
| SMILES | [Si](O[C@H]1[C@H](C[C@@H]2[C@]31OC(O[C@@H]3C(=C)C[C@@H]1[C@]2(O)[C@@H]([C@@H](O)[C@@]2(OC(=O)O[C@H]12)C(=C)C)C)(C)C)C)(C(C)(C)C)(C)C.C(Cl)Cl |
| Title of publication | Gateway synthesis of daphnane congeners and their protein kinase C affinities and cell-growth activities. |
| Authors of publication | Wender, Paul A.; Buschmann, Nicole; Cardin, Nathan B.; Jones, Lisa R.; Kan, Cindy; Kee, Jung-Min; Kowalski, John A.; Longcore, Kate E. |
| Journal of publication | Nature chemistry |
| Year of publication | 2011 |
| Journal volume | 3 |
| Journal issue | 8 |
| Pages of publication | 615 - 619 |
| a | 13.7487 ± 0.0003 Å |
| b | 13.6316 ± 0.0003 Å |
| c | 18.3824 ± 0.0004 Å |
| α | 90° |
| β | 92.377 ± 0.001° |
| γ | 90° |
| Cell volume | 3442.21 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0715 |
| Residual factor for significantly intense reflections | 0.0566 |
| Weighted residual factors for significantly intense reflections | 0.1508 |
| Weighted residual factors for all reflections included in the refinement | 0.1603 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.051 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301775 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure. |
1507956.cif |
| 201954 | 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. |
1507956.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. |
1507956.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1507956.cif |
| 62502 | 2012-07-09 | cif/ Adding structures of 1507956 via cif-deposit CGI script. |
1507956.cif |
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Users of the data should acknowledge the original authors of the
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