Crystallography Open Database

Information card for entry 2012706

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Structure parameters

Chemical name	5-(4-Bromophenyl)-2-(4-chlorophenyl)-1,5,6,10b-tetrahydropyrazolo[1,5-c] quinazoline
Formula	C22 H17 Br Cl N3
Calculated formula	C22 H17 Br Cl N3
SMILES	Clc1ccc(cc1)C1=NN2[C@H](C1)c1ccccc1N[C@H]2c1ccc(cc1)Br.Clc1ccc(cc1)C1=NN2[C@@H](C1)c1ccccc1N[C@@H]2c1ccc(cc1)Br
Title of publication	The molecular and supramolecular structures of four 1,5,6,10b-tetrahydropyrazolo[1,5-<i>c</i>]quinazolines
Authors of publication	Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Torres, Harlen; Insuasty, Braulio
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	5
Pages of publication	o305 - o310
a	5.556 ± 0.0001 Å
b	12.2526 ± 0.0002 Å
c	14.0827 ± 0.0003 Å
α	77.923 ± 0.0009°
β	83.006 ± 0.0008°
γ	87.814 ± 0.001°
Cell volume	930.41 ± 0.03 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.042
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.076
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

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