Crystallography Open Database

Information card for entry 4501873

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Structure parameters

Formula	C14 H21 N3 O S
Calculated formula	C14 H21 N3 O S
SMILES	S=C(NCCCN1CCOCC1)Nc1ccccc1
Title of publication	A Robust Thiourea Synthon for Crystal Engineering
Authors of publication	Paisner, Kathryn; Zakharov, Lev N.; Doxsee, Kenneth M.
Journal of publication	Crystal Growth & Design
Year of publication	2010
Journal volume	10
Journal issue	8
Pages of publication	3757
a	9.4941 ± 0.0008 Å
b	15.945 ± 0.0013 Å
c	10.5815 ± 0.0008 Å
α	90°
β	110.839 ± 0.001°
γ	90°
Cell volume	1497.1 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.046
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.1089
Weighted residual factors for all reflections included in the refinement	0.1141
Goodness-of-fit parameter for all reflections included in the refinement	1.027
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.	4501873.cif
179549	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/18.	4501873.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4501873.cif
36146	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 4501867, 4501868, 4501869, 4501870, 4501871, 4501872, 4501873, 4501874 via cif-deposit CGI script.	4501873.cif