Crystallography Open Database

Information card for entry 1529370

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Structure parameters

Formula	C22 H18 F3 N O4 S
Calculated formula	C22 H18 F3 N O4 S
SMILES	S(=O)(=O)(C(=C)c1c([nH]c(c1C(=O)OC)C(F)(F)F)c1ccccc1)c1ccc(cc1)C
Title of publication	Base-Catalyzed Selective Synthesis of 2-Azabicyclo[3.2.0]hept-2-enes and Sulfonyl Vinyl-Substituted Pyrroles from 3-Aza-1,5-enynes.
Authors of publication	Xin, Xiaoyi; Wang, Haolong; Li, Xincheng; Wang, Dongping; Wan, Boshun
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	16
Pages of publication	3944 - 3947
a	15.9 ± 0.002 Å
b	21.601 ± 0.003 Å
c	19.802 ± 0.003 Å
α	90°
β	110.332 ± 0.003°
γ	90°
Cell volume	6377.4 ± 1.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.215
Residual factor for significantly intense reflections	0.0809
Weighted residual factors for significantly intense reflections	0.1456
Weighted residual factors for all reflections included in the refinement	0.1928
Goodness-of-fit parameter for all reflections included in the refinement	0.962
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
301777 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/52 Each referenced PubChem compound corresponds to the full crystal structure.	1529370.cif
154775	2015-09-06	cif/ Updating files of 1529370, 1529371, 1529372, 1529373 Original log message: Adding full bibliography for 1529370--1529373.cif.	1529370.cif
153138	2015-08-08	cif/ Adding structures of 1529370 via cif-deposit CGI script.	1529370.cif