Crystallography Open Database

Information card for entry 1546655

Preview

Structure parameters

Chemical name	9-(1<i>H</i>-Benzo[<i>d</i>]imidazol-2-yl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinoline
Formula	C19 H19 N3
Calculated formula	C19 H19 N3
SMILES	n1c([nH]c2c1cccc2)c1cc2CCCN3c2c(CCC3)c1
Title of publication	9-(1<i>H</i>-Benzo[<i>d</i>]imidazol-2-yl)-2,3,6,7-tetrahydro-1<i>H</i>,5<i>H</i>-pyrido[3,2,1-<i>ij</i>]quinoline
Authors of publication	González, Gerardo García; Unnamatla, M. V. Basavanag
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	3
Pages of publication	x170445
a	14.054 ± 0.0011 Å
b	11.2639 ± 0.0006 Å
c	9.6184 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	1522.62 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	29
Hermann-Mauguin space group symbol	P c a 21
Hall space group symbol	P 2c -2ac
Residual factor for all reflections	0.0607
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1484
Weighted residual factors for all reflections included in the refinement	0.1539
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546655.cif 1546655.hkl
199249	2017-07-25	cif/ hkl/ Adding structures of 1546655 via cif-deposit CGI script.	1546655.cif 1546655.hkl