Crystallography Open Database

Information card for entry 1529371

Preview

Coordinates	1529371.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 F3 N O5 S
Calculated formula	C28 H24 F3 N O5 S
SMILES	S(=O)(=O)(N(/C(=C/C(=O)OC)C(F)(F)F)C(C#CCOc1ccccc1)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	12.978 ± 0.004 Å
b	13.576 ± 0.004 Å
c	16.636 ± 0.005 Å
α	84.126 ± 0.006°
β	79.909 ± 0.007°
γ	65.828 ± 0.007°
Cell volume	2631.2 ± 1.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1123
Residual factor for significantly intense reflections	0.0691
Weighted residual factors for significantly intense reflections	0.1698
Weighted residual factors for all reflections included in the refinement	0.1931
Goodness-of-fit parameter for all reflections included in the refinement	1.032
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
154775 (current)	2015-09-06	cif/ Updating files of 1529370, 1529371, 1529372, 1529373 Original log message: Adding full bibliography for 1529370--1529373.cif.	1529371.cif
153140	2015-08-08	cif/ Adding structures of 1529371 via cif-deposit CGI script.	1529371.cif