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Information card for entry 1501666
Preview
| Coordinates | 1501666.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H30 F3 N O3 |
|---|---|
| Calculated formula | C21 H30 F3 N O3 |
| SMILES | FC(F)(F)C1CCN(C[C@H]2[C@H]3[C@H](OC2=O)[C@H]2O[C@@]2(CCC=C(CC3)C)C)CC1 |
| Title of publication | Fluorinated amino-derivatives of the sesquiterpene lactone, parthenolide, as (19)f NMR probes in deuterium-free environments. |
| Authors of publication | Woods, James R.; Mo, Huaping; Bieberich, Andrew A.; Alavanja, Tanja; Colby, David A. |
| Journal of publication | Journal of medicinal chemistry |
| Year of publication | 2011 |
| Journal volume | 54 |
| Journal issue | 22 |
| Pages of publication | 7934 - 7941 |
| a | 8.1766 ± 0.0004 Å |
| b | 10.4313 ± 0.0004 Å |
| c | 23.7612 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2026.65 ± 0.15 Å3 |
| Cell temperature | 150 ± 0.2 K |
| Ambient diffraction temperature | 150 ± 0.2 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 | 0.041 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for significantly intense reflections | 0.096 |
| Weighted residual factors for all reflections included in the refinement | 0.098 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.065 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CU-Kα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 288505 (current) | 2023-12-22 | Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name. |
1501666.cif |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1501666.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501666.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501666.cif |
| 35023 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501666 via cif-deposit CGI script. |
1501666.cif |
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Users of the data should acknowledge the original authors of the
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