Crystallography Open Database

Information card for entry 7158150

Preview

Coordinates	7158150.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O3 S2
Calculated formula	C25 H23 N O3 S2
SMILES	S(=O)(=O)(N1Cc2ccccc2C(Sc2ccccc2)(C1=O)CC=C)c1ccc(cc1)C
Title of publication	Syntheses of 4-allyl-/4-allenyl-4-(arylthio)-1,4-dihydroisoquinolin-3-ones <i>via</i> the photochemical Doyle-Kirmse reaction.
Authors of publication	Xie, Jianwei; Suleman, Muhammad; Wang, Zaibin; Mao, Xinfei; Mao, Beibei; Fan, Jiale; Lu, Ping; Wang, Yanguang
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	28
Pages of publication	6341 - 6345
a	9.009 ± 0.002 Å
b	9.253 ± 0.003 Å
c	13.987 ± 0.004 Å
α	106.407 ± 0.011°
β	94.581 ± 0.011°
γ	91.51 ± 0.013°
Cell volume	1113.4 ± 0.5 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.0324
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0827
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
268959 (current)	2021-09-06	cif/ Updating files of 7158150 Original log message: Adding full bibliography for 7158150.cif.	7158150.cif
266834	2021-07-01	cif/ Adding structures of 7158150 via cif-deposit CGI script.	7158150.cif