Crystallography Open Database

Information card for entry 1511815

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Structure parameters

Formula	C5 H6 N2 O S
Calculated formula	C5 H6 N2 O S
SMILES	S=C1NC(=CC(=O)N1)C
Title of publication	Interplay between Charge Density Distribution, Crystal Structure Energetic Features, and Crystal Morphology of 6-Methyl-2-thiouracil
Authors of publication	Jarzembska, Katarzyna N.; Kamiński, Radosław; Wenger, Emmanuel; Lecomte, Claude; Dominiak, Paulina M.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	15
Pages of publication	7764
a	4.3315 ± 0.0002 Å
b	14.4396 ± 0.0005 Å
c	9.5617 ± 0.0004 Å
α	90°
β	90.8638 ± 0.0007°
γ	90°
Cell volume	597.97 ± 0.04 Å³
Cell temperature	90 ± 1 K
Ambient diffraction temperature	90 ± 1 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	0.0128
Residual factor for significantly intense reflections	0.0128
Weighted residual factors for significantly intense reflections	0.0171
Weighted residual factors for all reflections included in the refinement	0.0171
Goodness-of-fit parameter for all reflections included in the refinement	0.88
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
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1511815.cif
176729	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1511815.cif
85725	2013-05-07	cif/ Adding structures of 1511815 via cif-deposit CGI script.	1511815.cif