Crystallography Open Database

Information card for entry 1504292

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Structure parameters

Formula	C22 H25 N O4 S
Calculated formula	C22 H25 N O4 S
SMILES	S(=O)(=O)(N1CC(=C)C[C@](CC1)(C(=O)OC)c1ccccc1)c1ccc(C)cc1
Title of publication	Palladium-catalyzed decarboxylative [4 + 3] cyclization of gamma-methylidene-delta-valerolactones with 1,1-dicyanocyclopropanes.
Authors of publication	Shintani, Ryo; Murakami, Masataka; Tsuji, Takaoki; Tanno, Hideyuki; Hayashi, Tamio
Journal of publication	Organic letters
Year of publication	2009
Journal volume	11
Journal issue	24
Pages of publication	5642 - 5645
a	36.79 ± 0.006 Å
b	10.2861 ± 0.0014 Å
c	10.833 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	4099.5 ± 1.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0525
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.0998
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71075 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.	1504292.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.	1504292.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1504292.cif
39577	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1504292 via cif-deposit CGI script.	1504292.cif