Crystallography Open Database

Information card for entry 7127770

Preview

Coordinates	7127770.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 N O4 S
Calculated formula	C17 H15 N O4 S
SMILES	S1(=O)(=O)N=C(CCCC(=O)c2ccccc2)c2c(O1)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	5.8457 ± 0.0008 Å
b	8.1317 ± 0.0009 Å
c	16.63 ± 0.002 Å
α	102.41 ± 0.004°
β	91.559 ± 0.005°
γ	99.457 ± 0.005°
Cell volume	759.95 ± 0.16 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0426
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0904
Weighted residual factors for all reflections included in the refinement	0.0947
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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.	7127770.cif
260499	2021-01-05	cif/ Adding structures of 7127770, 7127771 via cif-deposit CGI script.	7127770.cif