Crystallography Open Database

Information card for entry 4025929

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Structure parameters

Formula	C17 H22 O3
Calculated formula	C17 H22 O3
SMILES	O(c1cc2c(cc1)[C@@H]1[C@]3(OC[C@H]([C@@H]3CO)CC1)CC2)C.O(c1cc2c(cc1)[C@H]1[C@@]3(OC[C@@H]([C@H]3CO)CC1)CC2)C
Title of publication	Formal Total Synthesis of (\±)-Estrone via the Furano Diene Approach
Authors of publication	Ya-Ping Xue; Wei-Dong Z. Li
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	57 - 64
a	5.4774 ± 0.0011 Å
b	9.2965 ± 0.0018 Å
c	13.809 ± 0.003 Å
α	101.285 ± 0.003°
β	96.906 ± 0.003°
γ	92.077 ± 0.003°
Cell volume	683.3 ± 0.2 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0615
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1305
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4025929.cif
178438	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/59.	4025929.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4025929.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025929.cif
37338	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025929 via cif-deposit CGI script.	4025929.cif