Crystallography Open Database

Information card for entry 4110919

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Structure parameters

Formula	C18 H20 N2 O2 S
Calculated formula	C18 H20 N2 O2 S
SMILES	c1(ccc(cc1)C)S(=O)(=O)/N=C1\CCCN1Cc1ccccc1
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	9.992 ± 0.008 Å
b	20.362 ± 0.015 Å
c	8.962 ± 0.007 Å
α	90°
β	113.707 ± 0.019°
γ	90°
Cell volume	1670 ± 2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1501
Residual factor for significantly intense reflections	0.077
Weighted residual factors for significantly intense reflections	0.1737
Weighted residual factors for all reflections included in the refinement	0.1989
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
201982 (current)	2017-10-13	cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	4110919.cif
178880	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.	4110919.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4110919.cif
59926	2012-06-14	cif/ Adding structures of 4110919 via cif-deposit CGI script.	4110919.cif