Crystallography Open Database

Information card for entry 4122834

Preview

Coordinates	4122834.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H21 N O3 S
Calculated formula	C18 H21 N O3 S
Title of publication	N-tosyl-3-azacyclohexyne. Synthesis and chemistry of a strained cyclic ynamide.
Authors of publication	Tlais, Sami F.; Danheiser, Rick L.
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	44
Pages of publication	15489 - 15492
a	8.5218 ± 0.0004 Å
b	11.618 ± 0.0005 Å
c	17.0886 ± 0.0007 Å
α	87.451 ± 0.001°
β	83.151 ± 0.001°
γ	81.44 ± 0.001°
Cell volume	1660.48 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0473
Residual factor for significantly intense reflections	0.0367
Weighted residual factors for significantly intense reflections	0.0902
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122834.cif
127046	2014-11-12	cif/ Updating files of 4122834 Original log message: Adding full bibliography for 4122834.cif.	4122834.cif
125772	2014-10-23	cif/ Adding structures of 4122834 via cif-deposit CGI script.	4122834.cif