Crystallography Open Database

Information card for entry 4027647

Preview

Coordinates	4027647.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C6 H7 N3 O
Calculated formula	C6 H7 N3 O
Title of publication	2-Acylamino- and 2,4-Bis(acylamino)pyrimidines as Supramolecular Synthons Analyzed by Multiple Noncovalent Interactions. DFT, X-ray Diffraction, and NMR Spectral Studies
Authors of publication	Borys Ośmiałowski; Erkki Kolehmainen; Satu Ikonen; Arto Valkonen; Adam Kwiatkowski; Izabela Grela; Esa Haapaniemi
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	9609 - 9619
a	5.6718 ± 0.0002 Å
b	7.7144 ± 0.0004 Å
c	8.1495 ± 0.0003 Å
α	68.847 ± 0.003°
β	80.1 ± 0.003°
γ	71.118 ± 0.003°
Cell volume	314.04 ± 0.02 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0508
Weighted residual factors for significantly intense reflections	0.1374
Weighted residual factors for all reflections included in the refinement	0.1413
Goodness-of-fit parameter for all reflections included in the refinement	1.062
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
178455 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/76.	4027647.cif
81732	2013-04-16	cif/ Adding structures of 4027647 via cif-deposit CGI script.	4027647.cif