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Information card for entry 2227127
Preview
| Coordinates | 2227127.cif |
|---|---|
| Structure factors | 2227127.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 10,13-Dimethyl-16-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro- 1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl acetate |
|---|---|
| Formula | C21 H30 O3 |
| Calculated formula | C21 H30 O3 |
| SMILES | C1C=CC[C@@H]2CC[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC(=O)[C@@H]1OC(=O)C)C |
| Title of publication | 10,13-Dimethyl-16-oxo-4,5,6,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1<i>H</i>-cyclopenta[<i>a</i>]phenanthren-17-yl acetate |
| Authors of publication | Shi, Rui; Zhang, Chun-Sheng; Huang, Rong; Wei, Kun |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 8 |
| Pages of publication | o2092 |
| a | 7.383 ± 0.005 Å |
| b | 13.2 ± 0.009 Å |
| c | 9.843 ± 0.007 Å |
| α | 90° |
| β | 95.687 ± 0.01° |
| γ | 90° |
| Cell volume | 954.5 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.1881 |
| Residual factor for significantly intense reflections | 0.0534 |
| Weighted residual factors for significantly intense reflections | 0.1034 |
| Weighted residual factors for all reflections included in the refinement | 0.1361 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.86 |
| 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. |
2227127.cif 2227127.hkl |
| 181192 | 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 2/22/71. |
2227127.cif 2227127.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. |
2227127.cif 2227127.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2227127.cif 2227127.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. | 2227127.cif 2227127.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2227127.cif 2227127.hkl |
| 1704 | 2010-11-03 | hkl/2/ Adding Fobs files for the recently deposited IUCr data. |
2227127.cif 2227127.hkl |
| 1553 | 2010-10-08 | cif/2/ Adding data from Acta-Cryst-E-2010_08/. |
2227127.cif |
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Users of the data should acknowledge the original authors of the
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