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Information card for entry 2236815
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| Coordinates | 2236815.cif |
|---|---|
| Structure factors | 2236815.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | (25<i>R</i>)-6α-Hydroxy-5α-spirostan-3β-yl tosylate |
|---|---|
| Formula | C34 H50 O6 S |
| Calculated formula | C34 H50 O6 S |
| SMILES | C1C[C@@H](C[C@@H]2[C@H](C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@@]1(CC[C@H](CO1)C)O2)C)O)OS(=O)(=O)c1ccc(cc1)C |
| Title of publication | (25<i>R</i>)-6α-Hydroxy-5α-spirostan-3β-yl tosylate |
| Authors of publication | Fernández-Herrera, María A.; Sandoval-Ramírez, Jesús; Bernès, Sylvain; Rodríguez-Acosta, Maricela; Hernández Linares, María-Guadalupe |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3413 - o3414 |
| a | 6.7653 ± 0.0008 Å |
| b | 12.2856 ± 0.0011 Å |
| c | 37.943 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3153.7 ± 0.6 Å3 |
| Cell temperature | 296 ± 1 K |
| Ambient diffraction temperature | 296 ± 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 all reflections | 0.0471 |
| Residual factor for significantly intense reflections | 0.0364 |
| Weighted residual factors for significantly intense reflections | 0.0834 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2236815.cif 2236815.hkl |
| 201979 | 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. |
2236815.cif 2236815.hkl |
| 181290 | 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 2/23/68. |
2236815.cif 2236815.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. |
2236815.cif 2236815.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236815.cif 2236815.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. | 2236815.cif 2236815.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236815.cif 2236815.hkl |
| 71065 | 2013-01-18 | cif/ Adding structures of 2236815 via cif-deposit CGI script. |
2236815.cif |
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Users of the data should acknowledge the original authors of the
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