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Information card for entry 2229326
Preview
| Coordinates | 2229326.cif |
|---|---|
| Structure factors | 2229326.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 2-Methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17- tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl)hept-2-enoic acid |
|---|---|
| Formula | C30 H46 O3 |
| Calculated formula | C30 H46 O3 |
| SMILES | O=C1C([C@H]2[C@](CC1)(C1=C(CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@H](CC/C=C(C(=O)O)/C)C)C)C)C)(C)C |
| Title of publication | 2-Methyl-6-(4,4,10,13,14-pentamethyl-3-oxo-2,3,4,5,6,7,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl)hept-2-enoic acid |
| Authors of publication | Arfan, Mohammad; Rauf, Abdur; Tahir, M. Nawaz; Ali, Mumtaz; Uddin, Ghias |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 3 |
| Pages of publication | o711 |
| a | 13.3167 ± 0.0006 Å |
| b | 13.3167 ± 0.0006 Å |
| c | 31.1595 ± 0.0014 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5525.7 ± 0.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 96 |
| Hermann-Mauguin space group symbol | P 43 21 2 |
| Hall space group symbol | P 4nw 2abw |
| Residual factor for all reflections | 0.1016 |
| Residual factor for significantly intense reflections | 0.0606 |
| Weighted residual factors for significantly intense reflections | 0.1582 |
| Weighted residual factors for all reflections included in the refinement | 0.1859 |
| 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 |
|---|---|---|---|
| 301805 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure. |
2229326.cif 2229326.hkl |
| 201978 | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2229326.cif 2229326.hkl |
| 181214 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93. |
2229326.cif 2229326.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2229326.cif 2229326.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2229326.cif 2229326.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. | 2229326.cif 2229326.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2229326.cif 2229326.hkl |
| 17966 | 2011-04-13 | hkl/: adding the rest of Fobs files for the recent IUCr deposit. | 2229326.cif 2229326.hkl |
| 17371 | 2011-04-07 | ../uploads/cif-deposit/cod/cif Adding structures of 2229326 via cif-deposit CGI script. |
2229326.cif |
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