Crystallography Open Database

Information card for entry 7221558

Preview

Coordinates	7221558.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H29 N O2 S
Calculated formula	C26 H29 N O2 S
SMILES	S(=O)(=O)(NCC1(CCC(c2ccccc12)(C)C)c1ccccc1)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	11.089 ± 0.002 Å
b	13.375 ± 0.003 Å
c	16.281 ± 0.003 Å
α	80.22 ± 0.03°
β	77.6 ± 0.03°
γ	77.15 ± 0.03°
Cell volume	2280.3 ± 0.9 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0868
Residual factor for significantly intense reflections	0.054
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.018
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.	7221558.cif
152078	2015-07-15	cif/ Adding structures of 7221557, 7221558 via cif-deposit CGI script.	7221558.cif