Crystallography Open Database

Information card for entry 2022000

2021999 << 2022000 >> 2022001

Preview

Coordinates	2022000.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	4-Methyl-1-(4-methoxyphenyl)-6-phenylpyrimidine-2(1<i>H</i>)-selenone
Formula	C18 H16 N2 O Se
Calculated formula	C18 H16 N2 O Se
SMILES	n1(c(nc(cc1c1ccccc1)C)=[Se])c1ccc(cc1)OC
Title of publication	Effect of the position of a methoxy substituent on the antimicrobial activity and crystal structures of 4-methyl-1,6-diphenylpyrimidine-2(1<i>H</i>)-selenone derivatives
Authors of publication	Żesławska, Ewa; Korona-Głowniak, Izabela; Nitek, Wojciech; Tejchman, Waldemar
Journal of publication	Acta Crystallographica Section C
Year of publication	2020
Journal volume	76
Journal issue	4
Pages of publication	359 - 366
a	12.733 ± 0.0003 Å
b	8.95 ± 0.0002 Å
c	14.1399 ± 0.0005 Å
α	90°
β	101.862 ± 0.002°
γ	90°
Cell volume	1576.98 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0445
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.1016
Weighted residual factors for all reflections included in the refinement	0.1065
Goodness-of-fit parameter for significantly intense reflections	12.971
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
249908 (current)	2020-04-01	cif/ hkl/ Adding structures of 2021998, 2021999, 2022000 via cif-deposit CGI script.	2022000.cif