Crystallography Open Database

Information card for entry 1529886

Preview

Coordinates	1529886.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H24 F3 N O4 S
Calculated formula	C28 H24 F3 N O4 S
SMILES	S(=O)(=O)([C@@H]1[C@@H]2[C@](N=C1c1ccccc1)([C@H]([C@@H]2c1ccccc1)C(=O)OC)C(F)(F)F)c1ccc(cc1)C.S(=O)(=O)([C@H]1[C@H]2[C@@](N=C1c1ccccc1)([C@@H]([C@H]2c1ccccc1)C(=O)OC)C(F)(F)F)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	10.2147 ± 0.0013 Å
b	11.39 ± 0.0014 Å
c	12.1881 ± 0.0015 Å
α	68.285 ± 0.002°
β	71.067 ± 0.002°
γ	83.51 ± 0.003°
Cell volume	1246.1 ± 0.3 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	0.0613
Residual factor for significantly intense reflections	0.0468
Weighted residual factors for significantly intense reflections	0.1282
Weighted residual factors for all reflections included in the refinement	0.1401
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529886.cif
154537	2015-09-05	cif/ Adding structures of 1529886 via cif-deposit CGI script.	1529886.cif