Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2235806
Preview
| Coordinates | 2235806.cif |
|---|---|
| Structure factors | 2235806.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | Diosgenin hemihydrate |
|---|---|
| Chemical name | (25<i>R</i>)-Spirost-5-en-3-ol hemihydrate |
| Formula | C27 H43 O3.5 |
| Calculated formula | C27 H43 O3.5 |
| SMILES | C1C[C@H](O)CC2=CC[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.O |
| Title of publication | Diosgenin hemihydrate |
| Authors of publication | Hernández Linares, María-Guadalupe; Bernès, Sylvain; Flores-Alamo, Marcos; Guerrero-Luna, Gabriel; Martínez-Gallegos, Anselmo A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 8 |
| Pages of publication | o2357 |
| a | 7.3483 ± 0.0005 Å |
| b | 19.698 ± 0.002 Å |
| c | 33.44 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4840.3 ± 0.7 Å3 |
| Cell temperature | 136 ± 2 K |
| Ambient diffraction temperature | 136 ± 2 K |
| Number of distinct elements | 3 |
| 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 | 0.0993 |
| Residual factor for significantly intense reflections | 0.0722 |
| Weighted residual factors for significantly intense reflections | 0.1588 |
| Weighted residual factors for all reflections included in the refinement | 0.1771 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.13 |
| Diffraction radiation wavelength | 1.5418 Å |
| Diffraction radiation type | CuKα |
| 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. |
2235806.cif 2235806.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. |
2235806.cif 2235806.hkl |
| 176435 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
2235806.cif 2235806.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2235806.cif 2235806.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. | 2235806.cif 2235806.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2235806.cif 2235806.hkl |
| 65835 | 2012-09-06 | cif/ Adding structures of 2235806 via cif-deposit CGI script. |
2235806.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.