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Information card for entry 1505767
Preview
| Coordinates | 1505767.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C19 H28 N2 O3 |
|---|---|
| Calculated formula | C19 H28 N2 O3 |
| SMILES | Oc1ccc2c(c1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@@H]2O)C.NC(=O)N |
| Title of publication | Experimental Charge Density Study of Estrogens: 17β-Estradiol·Urea |
| Authors of publication | Parrish, Damon; Zhurova, Elizabeth A.; Kirschbaum, Kristin; Pinkerton, A. Alan |
| Journal of publication | The Journal of Physical Chemistry B |
| Year of publication | 2006 |
| Journal volume | 110 |
| Journal issue | 51 |
| Pages of publication | 26442 - 26447 |
| a | 7.9022 ± 0.0009 Å |
| b | 9.2228 ± 0.001 Å |
| c | 24.589 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1792.1 ± 0.4 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for significantly intense reflections | 0.0168 |
| Weighted residual factors for all reflections included in the refinement | 0.0142 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0955 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 191009 (current) | 2017-01-27 | cif/1/50/57/ (antanas@echidna.ibt.lt) Updating bibliography in entry 1505767. |
1505767.cif |
| 190989 | 2017-01-26 | cif/1/50/57/ (antanas@echidna.ibt.lt) Adding the _atom_site_type_symbol data item in entry 1505767. |
1505767.cif |
| 190988 | 2017-01-26 | cif/1/50/57/ (antanas@echidna.ibt.lt) Marking atoms 'DUM1', 'DUM2', 'DUM3', 'DUM4' ,'DUM5', 'DUM6', 'DUM7', 'DUM8', 'DUM9', 'DUM10', 'DUM11', 'DUM12', 'DUM13', 'DUM14', 'DUM15', 'DUM16', 'DUM17', 'DUM18', 'DUM19', 'DUM20', ''DUM21', 'DUM22', 'DUM23', 'DUM14' as dummy atoms in entry 1505767. |
1505767.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. |
1505767.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1505767.cif |
| 47716 | 2012-03-26 | ../uploads/cif-deposit/cod/cif Adding structures of 1505767 via cif-deposit CGI script. |
1505767.cif |
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Users of the data should acknowledge the original authors of the
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