Crystallography Open Database

Information card for entry 7241003

Preview

Coordinates	7241003.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H15 Cl N2 O2 S
Calculated formula	C17 H15 Cl N2 O2 S
SMILES	c1ccc(cc1)CN1C[C@@]2([C@H](C1)Sc1c2cc(cc1)Cl)N(=O)=O.c1ccc(cc1)CN1C[C@]2([C@@H](C1)Sc1c2cc(cc1)Cl)N(=O)=O
Title of publication	Dearomative [3 + 2] cycloaddition reaction of nitrobenzothiophenes with nonstabilized azomethine ylides
Authors of publication	Wang, Kai-Kai; Xie, Yan-Xin; Li, Yan-Li; Chen, Rongxiang; Wang, Zhan-Yong
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	48
Pages of publication	28720 - 28724
a	10.768 ± 0.002 Å
b	10.433 ± 0.002 Å
c	14.8 ± 0.003 Å
α	90°
β	103.502 ± 0.003°
γ	90°
Cell volume	1616.7 ± 0.5 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.051
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1106
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
258079 (current)	2020-10-06	cif/ Updating files of 7241003 Original log message: Adding full bibliography for 7241003.cif.	7241003.cif
254832	2020-08-05	cif/ Adding structures of 7241003 via cif-deposit CGI script.	7241003.cif