Crystallography Open Database

Information card for entry 7127771

Preview

Coordinates	7127771.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H13 N O4 S
Calculated formula	C16 H13 N O4 S
SMILES	S1(=O)(=O)Oc2c(C(=N1)CCC(=O)c1ccccc1)cccc2
Title of publication	Ag-Catalyzed ring-opening of tertiary cycloalkanols for C-H functionalization of cyclic aldimines.
Authors of publication	Wang, Jingjing; Liu, Xue; Wu, Ziyan; Li, Feng; Zhang, Ming-Liang; Mi, Yiman; Wei, Junhao; Zhou, Yao; Liu, Lantao
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2021
Journal volume	57
Journal issue	12
Pages of publication	1506 - 1509
a	16.556 ± 0.002 Å
b	5.6598 ± 0.0007 Å
c	17.572 ± 0.002 Å
α	90°
β	115.833 ± 0.004°
γ	90°
Cell volume	1482 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 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	0.1062
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1191
Weighted residual factors for all reflections included in the refinement	0.1332
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
262519 (current)	2021-03-05	cif/ Updating files of 7127770, 7127771 Original log message: Adding full bibliography for 7127770--7127771.cif.	7127771.cif
260499	2021-01-05	cif/ Adding structures of 7127770, 7127771 via cif-deposit CGI script.	7127771.cif