Crystallography Open Database

Information card for entry 1566047

Preview

Coordinates	1566047.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 O3 S
Calculated formula	C14 H20 O3 S
SMILES	S(c1c([C@@H](O)C[C@@H]2OC[C@H](OC2)C)cccc1)C.S(c1c([C@H](O)C[C@H]2OC[C@@H](OC2)C)cccc1)C
Title of publication	Diverse saturated heterocycles from a hydroacylation/conjugate addition cascade
Authors of publication	Iwumene, Ndidi U. N.; Moseley, Daniel. F.; Pullin, Robert D. C.; Willis, Michael C.
Journal of publication	Chemical Science
Year of publication	2022
Journal volume	13
Journal issue	5
Pages of publication	1504 - 1511
a	12.2921 ± 0.0005 Å
b	7.393 ± 0.0003 Å
c	15.8524 ± 0.0005 Å
α	90°
β	103.199 ± 0.004°
γ	90°
Cell volume	1402.54 ± 0.09 Å³
Cell temperature	170 K
Ambient diffraction temperature	170 K
Number of distinct elements	4
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	0.0548
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for all reflections	0.0962
Weighted residual factors for significantly intense reflections	0.0884
Weighted residual factors for all reflections included in the refinement	0.0962
Goodness-of-fit parameter for all reflections included in the refinement	0.9736
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
272575 (current)	2022-02-04	cif/ Updating files of 1566046, 1566047, 1566048, 1566049 Original log message: Adding full bibliography for 1566046--1566049.cif.	1566047.cif
272140	2022-01-20	cif/ Adding structures of 1566046, 1566047, 1566048, 1566049 via cif-deposit CGI script.	1566047.cif