Crystallography Open Database

Information card for entry 7204429

7204428 << 7204429 >> 7204430

Preview

Coordinates	7204429.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[26,27 ^2^H~6~] 24-epicathasteron
Chemical name	[26,27-^2^H~6~] (22S,24S)-3β,22-dihydroxy-5α-ergostan-6-one
Formula	C28 H44 D6 O4
Calculated formula	C28 H44 D6 O4
SMILES	C1C[C@@H](C[C@@H]2C(=O)C[C@@H]3[C@@H]([C@@]12C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)[C@H](C[C@@H](C(C([2H])([2H])[2H])C([2H])([2H])[2H])C)O)C)O.O
Title of publication	Synthesis and crystal structure of [26,27-2H6] 24-epi-cathasterone
Authors of publication	Adelheid Kolbe; Petra Fuchs; Andrea Porzel; Ute Baumeister; Alfred Kolbe; Günter Adam
Journal of publication	J. Chem. Soc., Perkin Trans. 1
Year of publication	2002
Journal issue	17
Pages of publication	2022 - 2027
a	7.4742 ± 0.001 Å
b	14.29 ± 0.003 Å
c	14.776 ± 0.003 Å
α	62.376 ± 0.011°
β	77.377 ± 0.019°
γ	79.801 ± 0.012°
Cell volume	1359.2 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.2502
Residual factor for significantly intense reflections	0.0723
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.1521
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 F_obs	No

Version history

Revision	Date	Message	Files
180375 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/44.	7204429.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7204429.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7204429.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7204429.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7204429.cif