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Information card for entry 2235807
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| Coordinates | 2235807.cif |
|---|---|
| Structure factors | 2235807.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Common name | Diosgenone |
|---|---|
| Chemical name | (20<i>S</i>,22<i>R</i>,25<i>R</i>)-Spirost-4-en-3-one |
| Formula | C27 H40 O3 |
| Calculated formula | C27 H40 O3 |
| SMILES | C1CC(=O)C=C2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3C[C@H]2[C@@H]1[C@H](C)[C@]1(O2)CC[C@H](CO1)C)C |
| Title of publication | Diosgenone: a second <i>P</i>2~1~ polymorph |
| Authors of publication | Hernández Linares, María-Guadalupe; Guerrero-Luna, Gabriel; Bernès, Sylvain; Flores-Alamo, Marcos; Fernández-Herrera, María A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2358 |
| a | 10.3396 ± 0.0006 Å |
| b | 7.6466 ± 0.0004 Å |
| c | 29.9511 ± 0.0017 Å |
| α | 90° |
| β | 97.207 ± 0.005° |
| γ | 90° |
| Cell volume | 2349.3 ± 0.2 Å3 |
| Cell temperature | 136 ± 2 K |
| Ambient diffraction temperature | 136 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0818 |
| Residual factor for significantly intense reflections | 0.0519 |
| Weighted residual factors for significantly intense reflections | 0.0877 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| 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. |
2235807.cif 2235807.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. |
2235807.cif 2235807.hkl |
| 181280 | 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 2/23/58. |
2235807.cif 2235807.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. |
2235807.cif 2235807.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235807.cif 2235807.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. | 2235807.cif 2235807.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235807.cif 2235807.hkl |
| 65836 | 2012-09-06 | cif/ Adding structures of 2235807 via cif-deposit CGI script. |
2235807.cif |
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Users of the data should acknowledge the original authors of the
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