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Information card for entry 2230151
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| Coordinates | 2230151.cif |
|---|---|
| Structure factors | 2230151.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (22<i>E</i>,24<i>R</i>)-3β,5α,9α-Trihydroxyergosta-7,22-dien-6-one monohydrate |
|---|---|
| Formula | C28 H46 O5 |
| Calculated formula | C28 H46 O5 |
| SMILES | O[C@H]1CC[C@]2([C@](O)(C1)C(=O)C=C1[C@]2(O)CC[C@]2([C@H]1CC[C@@H]2[C@@H](/C=C/[C@@H](C(C)C)C)C)C)C.O |
| Title of publication | (22<i>E</i>,24<i>R</i>)-3β,5α,9α-Trihydroxyergosta-7,22-dien-6-one monohydrate |
| Authors of publication | Xu, Zhi-Hong; Peng, Xiao-Ping; Wang, Yi; Zhu, Wei-Ming |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2011 |
| Journal volume | 67 |
| Journal issue | 5 |
| Pages of publication | o1141 - o1142 |
| a | 6.7605 ± 0.0008 Å |
| b | 7.2626 ± 0.0011 Å |
| c | 28.461 ± 0.002 Å |
| α | 90° |
| β | 96.083 ± 0.001° |
| γ | 90° |
| Cell volume | 1389.5 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0894 |
| Residual factor for significantly intense reflections | 0.0512 |
| Weighted residual factors for significantly intense reflections | 0.0992 |
| Weighted residual factors for all reflections included in the refinement | 0.1077 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| 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. |
2230151.cif 2230151.hkl |
| 181223 | 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 2/23/01. |
2230151.cif 2230151.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. |
2230151.cif 2230151.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2230151.cif 2230151.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. | 2230151.cif 2230151.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2230151.cif 2230151.hkl |
| 22560 | 2011-07-04 | hkl/ Adding Fobs files for the recent IUCr data deposition. |
2230151.cif 2230151.hkl |
| 20229 | 2011-06-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2230151 via cif-deposit CGI script. |
2230151.cif |
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Users of the data should acknowledge the original authors of the
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