Crystallography Open Database

Information card for entry 4122990

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Structure parameters

Formula	C19 H18 N2 O3 S
Calculated formula	C19 H18 N2 O3 S
SMILES	S(=O)(=O)(N1c2c([C@@H]([C@@H](O)C1)C)cccc2)c1c2ncccc2ccc1.S(=O)(=O)(N1c2c([C@H]([C@H](O)C1)C)cccc2)c1c2ncccc2ccc1
Title of publication	Boron-Catalyzed Silylative Reduction of Quinolines: Selective sp(3) C-Si Bond Formation.
Authors of publication	Gandhamsetty, Narasimhulu; Joung, Seewon; Park, Sung-Woo; Park, Sehoon; Chang, Sukbok
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141120154130001
a	9.9207 ± 0.0006 Å
b	11.1361 ± 0.0007 Å
c	15.2656 ± 0.0009 Å
α	90°
β	100.731 ± 0.002°
γ	90°
Cell volume	1657.02 ± 0.17 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0668
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.147
Weighted residual factors for all reflections included in the refinement	0.158
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4122990.cif
179031	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122990.cif
127690	2014-11-21	cif/ Adding structures of 4122990 via cif-deposit CGI script.	4122990.cif