Crystallography Open Database

Information card for entry 1546926

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Structure parameters

Common name	lsp182
Formula	C17 H19 N3 O2 S
Calculated formula	C17 H19 N3 O2 S
SMILES	C(=O)(Nc1nc2ccc(cc2s1)OCC)C[C@@H](CC(=C)C#N)C
Title of publication	Combining the catalytic enantioselective reaction of visible-light-generated radicals with a by-product utilization system
Authors of publication	Huang, Xiaoqiang; Luo, Shipeng; Burghaus, Olaf; Webster, Richard D.; Harms, Klaus; Meggers, Eric
Journal of publication	Chem. Sci.
Year of publication	2017
a	15.7976 ± 0.0009 Å
b	12.996 ± 0.0008 Å
c	17.9469 ± 0.0011 Å
α	90°
β	112.625 ± 0.002°
γ	90°
Cell volume	3401 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0452
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0723
Weighted residual factors for all reflections included in the refinement	0.0759
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546926.cif
200105	2017-09-02	cif/ Adding structures of 1546925, 1546926, 1546927 via cif-deposit CGI script.	1546926.cif