Crystallography Open Database

Information card for entry 1504694

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Structure parameters

Formula	C15 H17 N O4 S
Calculated formula	C15 H17 N O4 S
SMILES	S1C(C(Oc2ccc(N(=O)=O)cc2)(C)C)=CC(=O)C(C1)C
Title of publication	One-pot syntheses of 2,3-dihydrothiopyran-4-one derivatives by Pd/Cu-catalyzed reactions of alpha,beta-unsaturated thioesters with propargyl alcohols.
Authors of publication	Minami, Yasunori; Kuniyasu, Hitoshi; Kambe, Nobuaki
Journal of publication	Organic letters
Year of publication	2008
Journal volume	10
Journal issue	12
Pages of publication	2469 - 2472
a	11.1771 ± 0.0004 Å
b	14.9463 ± 0.0005 Å
c	11.0961 ± 0.0006 Å
α	90°
β	122.578 ± 0.001°
γ	90°
Cell volume	1562.01 ± 0.12 Å³
Cell temperature	274.2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for significantly intense reflections	0.0744
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	2.843
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
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.	1504694.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504694.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504694.cif
42295	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504694 via cif-deposit CGI script.	1504694.cif