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Information card for entry 2225549
Preview
Coordinates | 2225549.cif |
---|---|
Structure factors | 2225549.hkl |
Original IUCr paper | HTML |
Chemical name | 16α-Bromo-17β-hydroxy-5α-androstan-3β-yl acetate |
---|---|
Formula | C21 H33 Br O3 |
Calculated formula | C21 H33 Br O3 |
SMILES | CC(=O)O[C@H]1CC[C@]2([C@H](C1)CC[C@@H]1[C@@H]2CC[C@]2([C@H]1C[C@H]([C@@H]2O)Br)C)C |
Title of publication | 16α-Bromo-17β-hydroxy-5α-androstan-3β-yl acetate |
Authors of publication | Shi, Rui; Zhang, Chun-Sheng; Wei, Kun |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2010 |
Journal volume | 66 |
Journal issue | 4 |
Pages of publication | o750 |
a | 11.101 ± 0.0012 Å |
b | 7.6637 ± 0.0008 Å |
c | 24.383 ± 0.003 Å |
α | 90° |
β | 93.036 ± 0.002° |
γ | 90° |
Cell volume | 2071.5 ± 0.4 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 298 ± 2 K |
Number of distinct elements | 4 |
Space group number | 4 |
Hermann-Mauguin space group symbol | P 1 21 1 |
Hall space group symbol | P 2yb |
Residual factor for all reflections | 0.1701 |
Residual factor for significantly intense reflections | 0.0525 |
Weighted residual factors for significantly intense reflections | 0.0891 |
Weighted residual factors for all reflections included in the refinement | 0.1254 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.872 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
181176 (current) | 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 2/22/55. |
2225549.cif 2225549.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. |
2225549.cif 2225549.hkl |
120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2225549.cif 2225549.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. | 2225549.cif 2225549.hkl |
26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2225549.cif 2225549.hkl |
5310 | 2011-01-02 | cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case. |
2225549.cif 2225549.hkl |
1157 | 2010-05-06 | hkl/ Adding Fobs data for the recent IUCr deposition. |
2225549.cif 2225549.hkl |
1144 | 2010-05-03 | cif/2/ Adding CIFs from Acta-Cryst-E-2010_04/ deposition. |
2225549.cif |
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Users of the data should acknowledge the original authors of the
structural data.