Crystallography Open Database

Information card for entry 4025932

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Structure parameters

Formula	C17 H24 O5
Calculated formula	C17 H24 O5
SMILES	O(C)c1ccc2c(c1)CC[C@@]1(O)[C@]2(O)CC[C@@H]2[C@H]1COC2.O.O(C)c1ccc2c(c1)CC[C@]1(O)[C@@]2(O)CC[C@H]2[C@@H]1COC2.O
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	10.137 ± 0.009 Å
b	7.272 ± 0.007 Å
c	20.597 ± 0.019 Å
α	90°
β	99.252 ± 0.011°
γ	90°
Cell volume	1499 ± 2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0646
Weighted residual factors for significantly intense reflections	0.1736
Weighted residual factors for all reflections included in the refinement	0.2138
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.7107 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.	4025932.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.	4025932.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025932.cif
37341	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025932 via cif-deposit CGI script.	4025932.cif