Crystallography Open Database

Information card for entry 4031283

Preview

Coordinates	4031283.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N O5 S
Calculated formula	C21 H21 N O5 S
SMILES	S(=O)(=O)(N(c1ccccc1)c1oc(c(c1c1ccccc1)C)COC(=O)C)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	9.9015 ± 0.0005 Å
b	13.1057 ± 0.0007 Å
c	16.6329 ± 0.0009 Å
α	108.373 ± 0.003°
β	90.458 ± 0.003°
γ	102.806 ± 0.003°
Cell volume	1990.33 ± 0.19 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 significantly intense reflections	0.0811
Weighted residual factors for significantly intense reflections	0.1492
Weighted residual factors for all reflections included in the refinement	0.1735
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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.	4031283.cif
154684	2015-09-06	cif/ Updating files of 4031283, 4031284 Original log message: Adding full bibliography for 4031283--4031284.cif.	4031283.cif
152141	2015-07-17	cif/ Adding structures of 4031283 via cif-deposit CGI script.	4031283.cif