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Information card for entry 4103184
Preview
| Coordinates | 4103184.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C19 H21 N O3 |
|---|---|
| Calculated formula | C19 H21 N O3 |
| SMILES | O=C1c2ccccc2[C@@]23C(=C1)N(C[C@H]3CC2)C(=O)OC(C)(C)C.O=C1c2ccccc2[C@]23C(=C1)N(C[C@@H]3CC2)C(=O)OC(C)(C)C |
| Title of publication | Synthesis and Characterization of a Cyclobutane Duocarmycin Derivative Incorporating the 1,2,10,11-Tetrahydro-9H-cyclobuta[c]benzo[e]indol-4-one (CbBI) Alkylation Subunit |
| Authors of publication | James P. Lajiness; Dale L. Boger |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2010 |
| Journal volume | 132 |
| Pages of publication | 13936 - 13940 |
| a | 13.408 ± 0.003 Å |
| b | 8.3858 ± 0.0017 Å |
| c | 15.601 ± 0.003 Å |
| α | 90° |
| β | 107.93 ± 0.03° |
| γ | 90° |
| Cell volume | 1668.9 ± 0.7 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1011 |
| Residual factor for significantly intense reflections | 0.0708 |
| Weighted residual factors for significantly intense reflections | 0.1746 |
| Weighted residual factors for all reflections included in the refinement | 0.1918 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301832 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure. |
4103184.cif |
| 178777 | 2016-03-21 | cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/31. |
4103184.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 {}' |
4103184.cif |
| 120076 | 2014-07-11 | Adding DOIs to range 4/10 structures. | 4103184.cif |
| 34330 | 2012-02-24 | cif/4/ Reorganising CIF range 4 into a prefix tree. |
4103184.cif |
| 26139 | 2011-09-19 | ../uploads/cif-deposit/cod/cif Adding structures of 4103184 via cif-deposit CGI script. |
4103184.cif |
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Users of the data should acknowledge the original authors of the
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