Crystallography Open Database

Information card for entry 4127300

Preview

Structure parameters

Formula	C14 H19 N O3 S
Calculated formula	C14 H19 N O3 S
SMILES	S(=O)(=O)(N1CCC2(O[C@@H]2C)CC1)c1ccc(cc1)C
Title of publication	Catalytic Asymmetric Radical-Polar Crossover Hydroalkoxylation.
Authors of publication	Discolo, Christopher A.; Touney, Eric E.; Pronin, Sergey V.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
a	10.3614 ± 0.0008 Å
b	8.2138 ± 0.0006 Å
c	16.4833 ± 0.0012 Å
α	90°
β	101.626 ± 0.001°
γ	90°
Cell volume	1374.05 ± 0.18 Å³
Cell temperature	88 ± 2 K
Ambient diffraction temperature	88 ± 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	0.0637
Residual factor for significantly intense reflections	0.0517
Weighted residual factors for significantly intense reflections	0.1109
Weighted residual factors for all reflections included in the refinement	0.1191
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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.	4127300.cif
219569	2019-10-28	cif/ Adding structures of 4127300 via cif-deposit CGI script.	4127300.cif