Crystallography Open Database

Information card for entry 4025985

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Structure parameters

Formula	C20 H26 O3 S
Calculated formula	C20 H26 O3 S
SMILES	c1(ccc(cc1)C)S(C[C@H]([C@H](C)[C@@H](CCc1ccccc1)O)O)=O
Title of publication	Mercury(II)-Mediated Cleavage of Cyclopropylcarbinols by an Intramolecular Sulfinyl Group as a Stereo- and Regioselective Route to Stereotriads and Stereotetrads
Authors of publication	Sadagopan Raghavan; Vaddela Sudheer Babu; B. Sridhar
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	557 - 565
a	10.2606 ± 0.0006 Å
b	6.0075 ± 0.0003 Å
c	32.542 ± 0.0018 Å
α	90°
β	98.465 ± 0.001°
γ	90°
Cell volume	1984.05 ± 0.19 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.0703
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1464
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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.	4025985.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.	4025985.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4025985.cif
37394	2012-03-02	../uploads/cif-deposit/cod/cif Adding structures of 4025985 via cif-deposit CGI script.	4025985.cif