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Information card for entry 1501800
Preview
| Coordinates | 1501800.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Formula | C14 H15 N O7 |
|---|---|
| Calculated formula | C14 H15 N O7 |
| SMILES | N1[C@H]2[C@H](O)[C@H](O)[C@@H](O)C[C@H]2c2c(C1=O)c(O)c1OCOc1c2 |
| Title of publication | Human cytochrome P450 liability studies of trans-dihydronarciclasine: a readily available, potent, and selective cancer cell growth inhibitor. |
| Authors of publication | McNulty, James; Thorat, Amol; Vurgun, Nesrin; Nair, Jerald J.; Makaji, Emilija; Crankshaw, Denis J.; Holloway, Alison C.; Pandey, Siyaram |
| Journal of publication | Journal of natural products |
| Year of publication | 2011 |
| Journal volume | 74 |
| Journal issue | 1 |
| Pages of publication | 106 - 108 |
| a | 9.2997 ± 0.0003 Å |
| b | 6.9294 ± 0.0003 Å |
| c | 10.8143 ± 0.0005 Å |
| α | 90° |
| β | 112.279 ± 0.002° |
| γ | 90° |
| Cell volume | 644.86 ± 0.05 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0309 |
| Weighted residual factors for significantly intense reflections | 0.0852 |
| Weighted residual factors for all reflections included in the refinement | 0.0859 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.007 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| 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. |
1501800.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. |
1501800.cif |
| 130086 | 2015-01-23 | cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ | xargs -i sh -c 'cif_fix_values {} \ | cif_filter --add-cif-header {} \ | sponge {}' |
1501800.cif |
| 91932 | 2013-12-28 | cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs. |
1501800.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
1501800.cif |
| 35154 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1501800 via cif-deposit CGI script. |
1501800.cif |
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Users of the data should acknowledge the original authors of the
structural data.