Crystallography Open Database

Information card for entry 4033188

Preview

Coordinates	4033188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H21 N O S
Calculated formula	C25 H21 N O S
SMILES	S(c1c(=O)n2c3c(cccc3CCC2)c1c1ccccc1)c1ccc(cc1)C
Title of publication	AlCl3-Catalyzed Intramolecular Cyclization of N-Arylpropynamides with N-Sulfanylsuccinimides: Divergent Synthesis of 3-Sulfenyl Quinolin-2-ones and Azaspiro[4,5]trienones.
Authors of publication	Gao, Wen-Chao; Liu, Tao; Cheng, Yu-Fei; Chang, Hong-Hong; Li, Xing; Zhou, Rong; Wei, Wen-Long; Qiao, Yan
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	24
Pages of publication	13459 - 13467
a	13.4732 ± 0.0005 Å
b	14.8888 ± 0.0006 Å
c	9.621 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1929.97 ± 0.13 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0664
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.0832
Weighted residual factors for all reflections included in the refinement	0.0926
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
204811 (current)	2018-01-06	cif/ Updating files of 4033188 Original log message: Adding full bibliography for 4033188.cif.	4033188.cif
203431	2017-11-22	cif/ Adding structures of 4033188 via cif-deposit CGI script.	4033188.cif