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Information card for entry 2232446
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| Coordinates | 2232446.cif |
|---|---|
| Structure factors | 2232446.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Steroid |
|---|---|
| Chemical name | 3α-Dimethylamino-20-(<i>N</i>-methylacetamido)pregn-5-ene |
| Formula | C26 H44 N2 O |
| Calculated formula | C26 H44 N2 O |
| SMILES | O=C(N([C@@H]([C@H]1[C@@]2(CC[C@@H]3[C@H](CC=C4C[C@@H](N(C)C)CC[C@@]34C)[C@H]2CC1)C)C)C)C |
| Title of publication | 3α-Dimethylamino-20-(<i>N</i>-methylacetamido)pregn-5-ene |
| Authors of publication | Yousuf, S.; Musharraf, S. G.; Iqbal, N.; Adhikari, A.; Choudhary, M. I. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2918 |
| a | 6.1649 ± 0.0005 Å |
| b | 11.9489 ± 0.0009 Å |
| c | 31.982 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2355.9 ± 0.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 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 all reflections | 0.0619 |
| Residual factor for significantly intense reflections | 0.0439 |
| Weighted residual factors for significantly intense reflections | 0.1117 |
| Weighted residual factors for all reflections included in the refinement | 0.1306 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2232446.cif 2232446.hkl |
| 181246 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/24. |
2232446.cif 2232446.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2232446.cif 2232446.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232446.cif 2232446.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2232446.cif 2232446.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232446.cif 2232446.hkl |
| 31105 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232446 via cif-deposit CGI script. |
2232446.cif |
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Users of the data should acknowledge the original authors of the
structural data.