Crystallography Open Database

Information card for entry 8107273

Preview

Coordinates	8107273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H15 Br N4 O
Calculated formula	C18 H15 Br N4 O
SMILES	Brc1ccc2CCc3c(c4cccc(n4)OC)nc(nc3c2c1)N
Title of publication	Crystal structure of 9-bromo-4-(6-methoxypyridin-2-yl)-5,6-dihydrobenzo[h]quinazolin- 2-amine, C18H15BrN4O
Authors of publication	Li, Wenxuan; Wang, Lei; Jiang, Nan; Hou, Guige; Liu, Yongjun
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2022
Journal volume	237
Journal issue	6
Pages of publication	991 - 993
a	10.5097 ± 0.0007 Å
b	6.699 ± 0.0005 Å
c	23.5623 ± 0.0015 Å
α	90°
β	92.038 ± 0.006°
γ	90°
Cell volume	1657.8 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 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	0.0575
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0863
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
284090 (current)	2023-05-31	cif/ Adding structures of 8107273 via cif-deposit CGI script.	8107273.cif