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Information card for entry 2237030
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| Coordinates | 2237030.cif |
|---|---|
| Structure factors | 2237030.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | (25<i>R</i>)-16β-Acetoxy-3β-bromo-23',26-epoxy-23',25-dimethyl-5α-cholest-23,23'-en-6-one dichloromethane monosolvate |
|---|---|
| Formula | C32 H47 Br Cl2 O5 |
| Calculated formula | C32 H47 Br Cl2 O5 |
| SMILES | Br[C@H]1CC[C@]2([C@H](C1)C(=O)C[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H](OC(=O)C)[C@@H]2[C@H](C)C(=O)C1=C(OC[C@@H](C1)C)C)C)C.ClCCl |
| Title of publication | (25<i>R</i>)-16β-Acetoxy-3β-bromo-23',26-epoxy-23',25-dimethyl-5α-cholest-23,23'-en-6-one dichloromethane monosolvate |
| Authors of publication | Rincón, Susana; Yépez, Rebeca; Ochoa, M. Eugenia; López, Yliana; Santillan, Rosa; Farfán, Norberto |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 12 |
| Pages of publication | o3260 - o3261 |
| a | 7.4423 ± 0.0001 Å |
| b | 15.6578 ± 0.0002 Å |
| c | 26.8496 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3128.79 ± 0.07 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1038 |
| Residual factor for significantly intense reflections | 0.0683 |
| Weighted residual factors for significantly intense reflections | 0.1623 |
| Weighted residual factors for all reflections included in the refinement | 0.1809 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
2237030.cif 2237030.hkl |
| 181292 | 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 2/23/70. |
2237030.cif 2237030.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. |
2237030.cif 2237030.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2237030.cif 2237030.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. | 2237030.cif 2237030.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. |
2237030.cif 2237030.hkl |
| 71306 | 2013-01-18 | cif/ Adding structures of 2237030 via cif-deposit CGI script. |
2237030.cif |
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Users of the data should acknowledge the original authors of the
structural data.