Crystallography Open Database

Information card for entry 2200179

2200178 << 2200179 >> 2200180

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Structure parameters

Chemical name	6-(1H-1,2,3-Benzotriazol-1-yl)-1,2,5,6-tetrahydro-4H-pyrrolo[3,2,1-ij]quinoline
Formula	C17 H16 N4
Calculated formula	C17 H16 N4
SMILES	C1CN2CCC(c3cccc1c23)n1nnc2ccccc12
Title of publication	6-(1<i>H</i>-1,2,3-Benzotriazol-1-yl)-1,2,5,6-tetrahydro-4<i>H</i>-pyrrolo[3,2,1-<i>ij</i>]quinoline
Authors of publication	Quesada, Antonio; Cannon, Debbie; Quiroga, Jairo; .; Insuasty, Braulio; Abonia, Rodrigo; Albornoz, Andrea; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Low, John Nicolson
Journal of publication	Acta Crystallographica Section E
Year of publication	2001
Journal volume	57
Journal issue	2
Pages of publication	o178 - o179
a	10.7112 ± 0.0003 Å
b	10.8297 ± 0.0003 Å
c	23.6321 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	2741.3 ± 0.12 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0667
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for all reflections included in the refinement	0.1115
Goodness-of-fit parameter for all reflections included in the refinement	1.272
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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