Crystallography Open Database

Information card for entry 4031284

Preview

Coordinates	4031284.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H25 N O4 S
Calculated formula	C18 H25 N O4 S
SMILES	S(=O)(=O)(N(CCCC)c1oc(COC)c(C)c1c1ccccc1)C
Title of publication	Divergent Synthesis of 2-Aminofurans via Palladium-Catalyzed Acetoxylative, Alkoxylative, and Hydroxylative Cycloisomerization of Homoallenyl Amides.
Authors of publication	Cheng, Cungui; Liu, Shuiyou; Zhu, Gangguo
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	15
Pages of publication	7604 - 7612
a	7.6255 ± 0.0003 Å
b	9.563 ± 0.0003 Å
c	13.5894 ± 0.0005 Å
α	76.619 ± 0.002°
β	81.045 ± 0.002°
γ	84.502 ± 0.002°
Cell volume	950.48 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0899
Residual factor for significantly intense reflections	0.0626
Weighted residual factors for significantly intense reflections	0.1845
Weighted residual factors for all reflections included in the refinement	0.2045
Goodness-of-fit parameter for all reflections included in the refinement	1.282
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.	4031284.cif
154684	2015-09-06	cif/ Updating files of 4031283, 4031284 Original log message: Adding full bibliography for 4031283--4031284.cif.	4031284.cif
152142	2015-07-17	cif/ Adding structures of 4031284 via cif-deposit CGI script.	4031284.cif