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Information card for entry 1506071
Preview
| Coordinates | 1506071.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H23 N O7 |
|---|---|
| Calculated formula | C19 H23 N O7 |
| SMILES | [C@@H]12[C@@H]([C@H]([C@H](C=C1)Oc1cc3c(cc1)OCO3)NC(=O)OCC)OC(C)(C)O2.[C@H]12[C@H]([C@@H]([C@@H](C=C1)Oc1cc3c(cc1)OCO3)NC(=O)OCC)OC(C)(C)O2 |
| Title of publication | Application of palladium-catalyzed allylic arylation to the synthesis of a (+/-)-7-deoxypancratistatin analogue. |
| Authors of publication | Shukla, Krupa H.; Boehmler, Debra J.; Bogacyzk, Suzanne; Duvall, Bridget R.; Peterson, William A.; McElroy, William T.; Deshong, Philip |
| Journal of publication | Organic letters |
| Year of publication | 2006 |
| Journal volume | 8 |
| Journal issue | 19 |
| Pages of publication | 4183 - 4186 |
| a | 10.6655 ± 0.0004 Å |
| b | 9.6467 ± 0.0004 Å |
| c | 17.6175 ± 0.0007 Å |
| α | 90° |
| β | 91.198 ± 0.001° |
| γ | 90° |
| Cell volume | 1812.21 ± 0.12 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0445 |
| Residual factor for significantly intense reflections | 0.0332 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Weighted residual factors for all reflections included in the refinement | 0.0963 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
1506071.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. |
1506071.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1506071.cif |
| 47974 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1506071 via cif-deposit CGI script. |
1506071.cif |
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Users of the data should acknowledge the original authors of the
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