Crystallography Open Database

Information card for entry 2012705

2012704 << 2012705 >> 2012706

Preview

Coordinates	2012705.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2-(4-Chlorophenyl)-5-phenyl-1,5,6,10b-tetrahydropyrazolo[1,5-c]quinazoline
Formula	C22 H18 Cl N3
Calculated formula	C22 H18 Cl N3
SMILES	C1C(c2ccc(Cl)cc2)=NN2[C@H](c3ccccc3)Nc3ccccc3[C@@H]12.C1C(c2ccc(Cl)cc2)=NN2[C@@H](c3ccccc3)Nc3ccccc3[C@H]12
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	21.2115 ± 0.0003 Å
b	11.1385 ± 0.0002 Å
c	17.5948 ± 0.0004 Å
α	90°
β	122.427 ± 0.001°
γ	90°
Cell volume	3508.84 ± 0.12 Å³
Cell temperature	120 ± 1 K
Ambient diffraction temperature	120 ± 1 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.059
Residual factor for significantly intense reflections	0.047
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.13
Goodness-of-fit parameter for all reflections included in the refinement	1.01
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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