Crystallography Open Database

Information card for entry 1504196

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Structure parameters

Formula	C9 H12 O3 S
Calculated formula	C9 H12 O3 S
SMILES	C(=O)([C@@H](c1ccc(C)s1)O)OCC
Title of publication	Highly enantioselective Friedel-Crafts reaction of thiophenes with glyoxylates: formal synthesis of duloxetine.
Authors of publication	Majer, Jakub; Kwiatkowski, Piotr; Jurczak, Janusz
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	20
Pages of publication	4636 - 4639
a	7.6288 ± 0.001 Å
b	5.445 ± 0.0008 Å
c	11.5547 ± 0.0014 Å
α	90°
β	91.844 ± 0.01°
γ	90°
Cell volume	479.72 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0175
Residual factor for significantly intense reflections	0.0173
Weighted residual factors for significantly intense reflections	0.048
Weighted residual factors for all reflections included in the refinement	0.0481
Goodness-of-fit parameter for all reflections included in the refinement	1.083
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1504196.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1504196.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504196.cif
39487	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504196 via cif-deposit CGI script.	1504196.cif