Crystallography Open Database

Information card for entry 7221557

Preview

Coordinates	7221557.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2h
Formula	C19 H29 N O2 S
Calculated formula	C19 H29 N O2 S
SMILES	S(=O)(=O)(N1CC2(CC1C(C)C)CCCCC2)c1ccc(cc1)C
Title of publication	On the understanding of BF3·Et2O-promoted intra- and intermolecular amination and oxygenation of unfunctionalized olefins
Authors of publication	Yang, Chun-Hua; Fan, Wen-Wen; Liu, Gong-Qing; Duan, Lili; Li, Lin; Li, Yue-Ming
Journal of publication	RSC Adv.
Year of publication	2015
Journal volume	5
Journal issue	75
Pages of publication	61081
a	9.2889 ± 0.0019 Å
b	17.158 ± 0.003 Å
c	11.652 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1857.1 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0585
Residual factor for significantly intense reflections	0.0441
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1084
Goodness-of-fit parameter for all reflections included in the refinement	0.979
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.	7221557.cif
152078	2015-07-15	cif/ Adding structures of 7221557, 7221558 via cif-deposit CGI script.	7221557.cif