Crystallography Open Database

Information card for entry 1506660

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Structure parameters

Formula	C22 H23 N O4 S
Calculated formula	C22 H23 N O4 S
SMILES	S(=O)(=O)(N1C[C@H]2OC(=O)C(=C)[C@@H]2[C@H]1CCc1ccccc1)c1ccc(cc1)C.S(=O)(=O)(N1C[C@@H]2OC(=O)C(=C)[C@H]2[C@@H]1CCc1ccccc1)c1ccc(cc1)C
Title of publication	Regulation of stereoselectivity using Lewis acid in the cyclization of allenic aldehydes catalyzed by palladium complex.
Authors of publication	Yu, Chan-Mo; Youn, Jinsuop; Lee, Min-Kyoung
Journal of publication	Organic letters
Year of publication	2005
Journal volume	7
Journal issue	17
Pages of publication	3733 - 3736
a	8.446 ± 0.002 Å
b	12.812 ± 0.003 Å
c	19.021 ± 0.003 Å
α	88.816 ± 0.013°
β	83.451 ± 0.018°
γ	89.42 ± 0.03°
Cell volume	2044.3 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1163
Residual factor for significantly intense reflections	0.0679
Weighted residual factors for significantly intense reflections	0.1679
Weighted residual factors for all reflections included in the refinement	0.2014
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	1506660.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.	1506660.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506660.cif
50479	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506660 via cif-deposit CGI script.	1506660.cif