Crystallography Open Database

Information card for entry 4110920

Preview

Coordinates	4110920.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H24 N2 O2 S
Calculated formula	C20 H24 N2 O2 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)/N=C1\C(CCCN1Cc1ccccc1)C
Title of publication	Catalytic One-Pot Synthesis of Cyclic Amidines by Virtue of Tandem Reactions Involving Intramolecular Hydroamination under Mild Conditions
Authors of publication	Sukbok Chang; Minjae Lee; Doo Young Jung; Eun Jeong Yoo; Seung Hwan Cho; Sun Kyu Han
Journal of publication	Journal of the American Chemical Society
Year of publication	2006
Journal volume	128
Pages of publication	12366 - 12367
a	13.1543 ± 0.0014 Å
b	8.2699 ± 0.0009 Å
c	17.976 ± 0.002 Å
α	90°
β	110.089 ± 0.002°
γ	90°
Cell volume	1836.5 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.0955
Weighted residual factors for all reflections included in the refinement	0.1053
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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
178880 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/09.	4110920.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110920.cif
59927	2012-06-14	cif/ Adding structures of 4110920 via cif-deposit CGI script.	4110920.cif