Crystallography Open Database

Information card for entry 2021732

2021731 << 2021732 >> 2021733

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Structure parameters

Chemical name	2-Amino-4-(2-fluorophenyl)-9-methoxy-1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-3-ium chloride
Formula	C19 H19 Cl F N3 O
Calculated formula	C19 H19 Cl F N3 O
SMILES	c1c(ccc2CCC3=C(c12)N[C@@H](N[C@@H]3c1c(cccc1)F)N)OC.c1c(ccc2CCC3=C(c12)N[C@H](N[C@H]3c1c(cccc1)F)N)OC.[Cl-].[Cl-]
Title of publication	Synthesis, crystal structures and anti-inflammatory activity of fluorine-substituted 1,4,5,6-tetrahydrobenzo[<i>h</i>]quinazolin-2-amine derivatives
Authors of publication	Sun, Yue; Gao, Zhongfei; Wang, Chunhua; Hou, Guige
Journal of publication	Acta Crystallographica Section C
Year of publication	2019
Journal volume	75
Journal issue	8
a	17.1415 ± 0.0007 Å
b	11.7917 ± 0.0004 Å
c	17.3364 ± 0.0007 Å
α	90°
β	101.165 ± 0.004°
γ	90°
Cell volume	3437.8 ± 0.2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
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	0.0563
Residual factor for significantly intense reflections	0.0427
Weighted residual factors for significantly intense reflections	0.094
Weighted residual factors for all reflections included in the refinement	0.1019
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
217281 (current)	2019-07-27	cif/ hkl/ Adding structures of 2021731, 2021732, 2021733 via cif-deposit CGI script.	2021732.cif 2021732.hkl