Crystallography Open Database

Information card for entry 4114251

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Structure parameters

Formula	C15 H18 O3 S
Calculated formula	C15 H18 O3 S
SMILES	S(=O)(=O)(c1c(oc(c1)CCCC)C)c1ccccc1
Title of publication	2,3,4- or 2,3,5-Trisubstituted Furans: Catalyst-Controlled Highly Regioselective Ring-Opening Cycloisomerization Reaction of Cyclopropenyl Ketones
Authors of publication	Shengming Ma; Junliang Zhang
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	12386 - 12387
a	12.0416 ± 0.0009 Å
b	15.7116 ± 0.0011 Å
c	15.16 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	2868.2 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0831
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.0598
Weighted residual factors for all reflections included in the refinement	0.0666
Goodness-of-fit parameter for all reflections included in the refinement	0.791
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4114251.cif
178913	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/42.	4114251.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114251.cif
67537	2012-09-28	cif/ Adding structures of 4114251 via cif-deposit CGI script.	4114251.cif