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Information card for entry 2232157
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| Coordinates | 2232157.cif |
|---|---|
| Structure factors | 2232157.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-Methoxymethyl-16β,17β-epiestriol-16β,17β-diyl sulfate |
|---|---|
| Formula | C20 H26 O6 S |
| Calculated formula | C20 H26 O6 S |
| SMILES | S1(=O)(=O)O[C@H]2C[C@@H]3[C@@]([C@H]2O1)(CC[C@H]1[C@H]3CCc2c1ccc(OCOC)c2)C |
| Title of publication | 3-Methoxymethyl-16β,17β-epiestriol-16β,17β-diyl sulfate |
| Authors of publication | Chen, Jian-Jun; Wang, Hai-Dong; Yao, Cheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 11 |
| Pages of publication | o2910 |
| a | 10.296 ± 0.002 Å |
| b | 23.503 ± 0.005 Å |
| c | 7.906 ± 0.0016 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1913.1 ± 0.7 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 18 |
| Hermann-Mauguin space group symbol | P 21 21 2 |
| Hall space group symbol | P 2 2ab |
| Residual factor for all reflections | 0.0998 |
| Residual factor for significantly intense reflections | 0.0643 |
| Weighted residual factors for significantly intense reflections | 0.1606 |
| Weighted residual factors for all reflections included in the refinement | 0.1821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1 |
| 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. |
2232157.cif 2232157.hkl |
| 181243 | 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 2/23/21. |
2232157.cif 2232157.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2232157.cif 2232157.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2232157.cif 2232157.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. | 2232157.cif 2232157.hkl |
| 31968 | 2012-01-03 | hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures. |
2232157.cif 2232157.hkl |
| 30801 | 2011-12-12 | ../uploads/cif-deposit/cod/cif Adding structures of 2232157 via cif-deposit CGI script. |
2232157.cif |
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Users of the data should acknowledge the original authors of the
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