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Information card for entry 2236855
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| Coordinates | 2236855.cif |
|---|---|
| Structure factors | 2236855.hkl |
| Original IUCr paper | HTML |
| Common name | 3β,6β-diacetoxy-5β-methyl-19-norcholest-9(10)-ene |
|---|---|
| Chemical name | 19(10→5)-<i>abeo</i>-5β-cholest-9-ene-3β,6β-diyl diacetate |
| Formula | C31 H50 O4 |
| Calculated formula | C31 H50 O4 |
| SMILES | CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CCC1=C3CC[C@@H](C[C@]3([C@@H](C[C@@H]21)OC(=O)C)C)OC(=O)C)C)C |
| Title of publication | Westphalen's diol diacetate: 19(10\ρightarrow 5)-<i>abeo</i>-5β-cholest-9-ene-3β,6β-diyl diacetate |
| Authors of publication | Ramírez Hernández, Johana; Sandoval-Ramírez, Jesús; Meza-Reyes, Socorro; Vega Báez, José Luis; Bernès, Sylvain |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3331 |
| a | 9.2846 ± 0.0015 Å |
| b | 10.7203 ± 0.0018 Å |
| c | 29.982 ± 0.004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2984.2 ± 0.8 Å3 |
| Cell temperature | 298 ± 1 K |
| Ambient diffraction temperature | 298 ± 1 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 | 0.0586 |
| Residual factor for significantly intense reflections | 0.0482 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1355 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.053 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181290 (current) | 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 2/23/68. |
2236855.cif 2236855.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. |
2236855.cif 2236855.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2236855.cif 2236855.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. | 2236855.cif 2236855.hkl |
| 74188 | 2013-02-22 | hkl/ Adding the rest of the Fobs data for the structures publishe din the IUCr journals in 2012 and in January of 2013. |
2236855.cif 2236855.hkl |
| 71110 | 2013-01-18 | cif/ Adding structures of 2236855 via cif-deposit CGI script. |
2236855.cif |
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Users of the data should acknowledge the original authors of the
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