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Information card for entry 2018912
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| Coordinates | 2018912.cif |
|---|---|
| Structure factors | 2018912.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | di-3phenylpropylamino-gossypol |
|---|---|
| Chemical name | 2,2'-Bis{1,6-dihydroxy-5-isopropyl-8-[(3-phenylpropylamino)methylidene]naphthalen-7-one} |
| Formula | C48 H52 N2 O6 |
| Calculated formula | C48 H52 N2 O6 |
| SMILES | Oc1c(c(cc2c(c(O)c([O-])c(c12)/C=[NH+]/CCCc1ccccc1)C(C)C)C)c1c(O)c2c(c([O-])c(O)c(c2cc1C)C(C)C)/C=[NH+]/CCCc1ccccc1 |
| Title of publication | Di(phenylpropylamino)gossypol: a derivative of the dimeric natural product gossypol |
| Authors of publication | Zelaya, Carlos A.; Stevens, Edwin D.; Dowd, Michael K. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 4 |
| Pages of publication | 439 - 443 |
| a | 11.9559 ± 0.0009 Å |
| b | 29.079 ± 0.002 Å |
| c | 11.6918 ± 0.0009 Å |
| α | 90° |
| β | 94.207 ± 0.001° |
| γ | 90° |
| Cell volume | 4053.9 ± 0.5 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0535 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1266 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201957 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2018912.cif 2018912.hkl |
| 180858 | 2016-04-02 | cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/89. |
2018912.cif 2018912.hkl |
| 176760 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01. |
2018912.cif 2018912.hkl |
| 88055 | 2013-08-28 | cod/cif/ (saulius@koala.ibt.lt) Adding the _cod_database_fobs_code links for those COD CIFs that have their Fobs deposited recently. |
2018912.cif 2018912.hkl |
| 88054 | 2013-08-28 | cod/hkl/ (saulius@koala.ibt.lt) Adding Fobs files for the recently deposited IUCr coordinate data. |
2018912.cif 2018912.hkl |
| 85398 | 2013-05-07 | cif/ Adding structures of 2018911, 2018912 via cif-deposit CGI script. |
2018912.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
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Users of the data should acknowledge the original authors of the
structural data.