Crystallography Open Database

Information card for entry 4102586

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Structure parameters

Chemical name	2-(R)-ethoxy-5,5-di(4-bromophenyl)tetrahydrofuran
Formula	C18 H18 Br2 O2
Calculated formula	C18 H18 Br2 O2
SMILES	Brc1ccc(C2(CC[C@@H](O2)OCC)c2ccc(Br)cc2)cc1
Title of publication	Catalytic Asymmetric Transacetalization
Authors of publication	Ilija Čorić; Sreekumar Vellalath; Benjamin List
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	8536 - 8537
a	10.8373 ± 0.0009 Å
b	10.8373 ± 0.0009 Å
c	14.8921 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1749 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0168
Residual factor for significantly intense reflections	0.0168
Weighted residual factors for significantly intense reflections	0.0407
Weighted residual factors for all reflections included in the refinement	0.0407
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	Cu-Kα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301832 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/10/ Each referenced PubChem compound corresponds to the full crystal structure.	4102586.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4102586.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4102586.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4102586.cif
25468	2011-09-11	../uploads/cif-deposit/cod/cif Adding structures of 4102586 via cif-deposit CGI script.	4102586.cif