Crystallography Open Database

Information card for entry 7241216

Preview

Coordinates	7241216.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4d
Formula	C37 H39 N O5 S
Calculated formula	C37 H39 N O5 S
SMILES	S(=O)(=O)(n1c(C(=O)c2ccc(OC)cc2)c(c2cc(c(O)c(c2)C(C)(C)C)C(C)(C)C)c2c1cccc2)c1ccc(cc1)C
Title of publication	One-pot synthesis of indoles and quinolinones from ortho-tosylaminophenyl-substituted para-quinone methides
Authors of publication	Wang, Junwei; Pan, Xiang; Rong, Quanjin; Zhao, Lei; Zhao, Lin; Dai, Weichen; Zhao, Kun; Hu, Lihong
Journal of publication	RSC Advances
Year of publication	2020
Journal volume	10
Journal issue	55
Pages of publication	33455 - 33460
a	17.14 ± 0.003 Å
b	18.38 ± 0.003 Å
c	12.352 ± 0.002 Å
α	90°
β	103.53 ± 0.003°
γ	90°
Cell volume	3783.3 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0678
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1392
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
257991 (current)	2020-10-06	cif/ Updating files of 7241216 Original log message: Adding full bibliography for 7241216.cif.	7241216.cif
256339	2020-09-11	cif/ Adding structures of 7241216 via cif-deposit CGI script.	7241216.cif