Crystallography Open Database

Information card for entry 4036836

Preview

Coordinates	4036836.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6-(1H-inden-3-yl)-1,3-dimethyldihydropyrimidine-2,4(1H,3H)-dione
Formula	C15 H16 N2 O2
Calculated formula	C15 H16 N2 O2.5
SMILES	N1(C)C(=O)N(C)C(=O)CC1C1=CCc2ccccc12.O
Title of publication	Electroreductive Intermolecular Coupling of Uracils with Aromatic Ketones: Synthesis of 6-Substituted and cis-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils and Their Transformation to 6-Substituted 1,3-Dimethyluracils, trans-5,6-Disubstituted 5,6-Dihydro-1,3-dimethyluracils, and 4,5,5-Trisubstituted 3-Methyloxazolizin-2-ones.
Authors of publication	Kise, Naoki; Hamada, Yusuke; Sakurai, Toshihiko
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	12
Pages of publication	5101 - 5119
a	23.5 ± 0.006 Å
b	7.618 ± 0.0019 Å
c	15.349 ± 0.003 Å
α	90°
β	101.27 ± 0.01°
γ	90°
Cell volume	2694.8 ± 1.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0947
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1419
Weighted residual factors for all reflections included in the refinement	0.1552
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235311 (current)	2019-11-23	cif/ Adding structures of 4036836 via cif-deposit CGI script.	4036836.cif