Crystallography Open Database

Information card for entry 1518994

Preview

Coordinates	1518994.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H17 N O3 S
Calculated formula	C14 H17 N O3 S
SMILES	S(=O)(=O)(C)N(c1c(c(c(C)o1)C)c1ccccc1)C
Title of publication	Palladium-catalyzed cycloisomerization and aerobic oxidative cycloisomerization of homoallenyl amides: a facile and divergent approach to 2-aminofurans.
Authors of publication	Cheng, Cungui; Liu, Shuiyou; Zhu, Gangguo
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1581 - 1584
a	25.7457 ± 0.001 Å
b	5.8011 ± 0.0002 Å
c	19.0494 ± 0.0007 Å
α	90°
β	98.23 ± 0.003°
γ	90°
Cell volume	2815.79 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0538
Weighted residual factors for significantly intense reflections	0.1309
Weighted residual factors for all reflections included in the refinement	0.1393
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1518994.cif
134714	2015-04-04	cif/ Adding structures of 1518994 via cif-deposit CGI script.	1518994.cif