Crystallography Open Database

Information card for entry 1506659

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Structure parameters

Formula	C13 H16 Br N O3 S
Calculated formula	C13 H16 Br N O3 S
SMILES	BrC([C@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@H]1O)=C.BrC([C@@H]1CN(S(=O)(=O)c2ccc(C)cc2)C[C@@H]1O)=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	16.905 ± 0.003 Å
b	6.1078 ± 0.0007 Å
c	15.42 ± 0.003 Å
α	90°
β	114.336 ± 0.015°
γ	90°
Cell volume	1450.7 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1099
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1826
Goodness-of-fit parameter for all reflections included in the refinement	1.11
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.	1506659.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.	1506659.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1506659.cif
50478	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 1506659 via cif-deposit CGI script.	1506659.cif