Crystallography Open Database

Information card for entry 1520292

1520291 << 1520292 >> 1520293

Preview

Coordinates	1520292.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C11 H14 Cl N O S
Calculated formula	C11 H14 Cl N O S
SMILES	S(C(C)(C)C)(/N=C/c1ccc(Cl)cc1)=O
Title of publication	Diastereoselective Allylation ofN-tert-Butanesulfinyl Imines: An Asymmetric Synthesis Experiment for the Undergraduate Organic Laboratory
Authors of publication	Chen, Xiao-Yang; Sun, Li-Sen; Gao, Xiang; Sun, Xing-Wen
Journal of publication	Journal of Chemical Education
Year of publication	2015
Journal volume	92
Journal issue	4
Pages of publication	714
a	5.615 ± 0.016 Å
b	10.35 ± 0.03 Å
c	11.29 ± 0.03 Å
α	90°
β	102.9 ± 0.03°
γ	90°
Cell volume	640 ± 3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0508
Residual factor for significantly intense reflections	0.0352
Weighted residual factors for significantly intense reflections	0.08
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.153
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.	1520292.cif
137999	2015-06-04	cif/ Adding structures of 1520292 via cif-deposit CGI script.	1520292.cif