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Information card for entry 2228998
Preview
| Coordinates | 2228998.cif |
|---|---|
| Structure factors | 2228998.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (22<i>E</i>,24<i>R</i>)-3α,5-Cyclo-5α-ergosta-22-en-6-one |
|---|---|
| Formula | C28 H44 O |
| Calculated formula | C28 H44 O |
| SMILES | O=C1[C@@]23[C@H](CC[C@@]3([C@@H]3[C@@H](C1)[C@H]1[C@](CC3)([C@H](CC1)[C@H](C)/C=C/[C@@H](C(C)C)C)C)C)C2 |
| Title of publication | (22<i>E</i>,24<i>R</i>)-3α,5-Cyclo-5α-ergosta-22-en-6-one |
| Authors of publication | Sheng, Liu-qing; Zeng, Fang; Chen, Fei; Xia, Chun-nian |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 2 |
| Pages of publication | o244 |
| a | 7.6628 ± 0.0019 Å |
| b | 10.516 ± 0.003 Å |
| c | 29.855 ± 0.008 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2405.8 ± 1.1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 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 | 0.0402 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0846 |
| Weighted residual factors for all reflections included in the refinement | 0.0864 |
| 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 |
|---|---|---|---|
| 201978 (current) | 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. |
2228998.cif 2228998.hkl |
| 181210 | 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 2/22/89. |
2228998.cif 2228998.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. |
2228998.cif 2228998.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228998.cif 2228998.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. | 2228998.cif 2228998.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228998.cif 2228998.hkl |
| 14261 | 2011-03-09 | Adding the Fobs data for the recenty deposited IUCr structrures. | 2228998.cif 2228998.hkl |
| 12016 | 2011-03-04 | ../uploads/cif-deposit/cod/cif Adding structures of 2228998 via cif-deposit CGI script. |
2228998.cif |
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Users of the data should acknowledge the original authors of the
structural data.