Crystallography Open Database

Information card for entry 4117977

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Structure parameters

Formula	C20 H19 N O2 S
Calculated formula	C20 H19 N O2 S
SMILES	s1c(nc(c1)c1ccccc1)[C@H](C)[C@]1(O)c2c(OCC1)cccc2
Title of publication	Enantioselective Copper-Catalyzed Reductive Coupling of Alkenylazaarenes with Ketones
Authors of publication	Aakarsh Saxena; Bonnie Choi; Hon Wai Lam
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8428 - 8431
a	7.4375 ± 0.0001 Å
b	14.1636 ± 0.0001 Å
c	16.3831 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1725.82 ± 0.03 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0212
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0586
Weighted residual factors for all reflections included in the refinement	0.0587
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4117977.cif
178950	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117977.cif
75120	2013-03-07	cif/ Adding structures of 4117977 via cif-deposit CGI script.	4117977.cif