Crystallography Open Database

Information card for entry 1547539

Preview

Coordinates	1547539.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H16 N2 O2 S2
Calculated formula	C15 H16 N2 O2 S2
SMILES	S(=O)(=O)(N1C/C(=C\SC#N)C(C1)C=C)c1ccc(cc1)C
Title of publication	A Thiocyanopalladation/Carbocyclization Transformation Identified Through Enzymatic Screening: Stereocontrolled Tandem C-SCN and C-C Bond Formation
Authors of publication	Malik, Guillaume; Swyka, Robert A.; Tiwari, Virendra K.; Fei, Xiang; Applegate, Gregory A.; Berkowitz, David B.
Journal of publication	Chem. Sci.
Year of publication	2017
a	16.354 ± 0.006 Å
b	5.37 ± 0.002 Å
c	17.896 ± 0.007 Å
α	90°
β	92.655 ± 0.008°
γ	90°
Cell volume	1570 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.101
Residual factor for significantly intense reflections	0.0616
Weighted residual factors for significantly intense reflections	0.1407
Weighted residual factors for all reflections included in the refinement	0.1608
Goodness-of-fit parameter for all reflections included in the refinement	0.998
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
288505 (current)	2023-12-22	Corrected misspelt data names in multiple entries using the 'cif_correct_tags' program and a data name replacement file from cod-tools revision 9880. This change affected only the misspelt variants of the '_iucr_refine_instructions_details' data name.	1547539.cif
201669	2017-10-04	cif/ Adding structures of 1547538, 1547539 via cif-deposit CGI script.	1547539.cif