Crystallography Open Database

Information card for entry 1515313

Preview

Coordinates	1515313.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	ThyAcetate
Chemical name	Thymine Acetate
Formula	C8 H10 N2 O4
Calculated formula	C8 H10 N2 O4
SMILES	N1(C(=O)NC(=O)C(=C1)C)CC(=O)OC
Title of publication	The interplay between hydrogen bonding and π-π stacking interactions in the crystal packing of N1-thyminyl derivatives, and implications for the photo-chemical [2π + 2π]-cycloaddition of thyminyl compounds.
Authors of publication	Johnston, Priscilla; Izgorodina, Ekaterina I.; Saito, Kei
Journal of publication	Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology
Year of publication	2012
Journal volume	11
Journal issue	12
Pages of publication	1938 - 1951
a	5.07 ± 0.001 Å
b	22.07 ± 0.004 Å
c	8.31 ± 0.0017 Å
α	90°
β	100.85 ± 0.03°
γ	90°
Cell volume	913.2 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
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	0.0524
Residual factor for significantly intense reflections	0.0469
Weighted residual factors for significantly intense reflections	0.1204
Weighted residual factors for all reflections included in the refinement	0.1247
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71068 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	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.	1515313.cif
111123	2014-04-20	cif/ Adding structures of 1515313, 1515314, 1515315, 1515316, 1515317 via cif-deposit CGI script.	1515313.cif