Crystallography Open Database

Information card for entry 2012525

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Structure parameters

Chemical name	2-(4-chlorophenyl)-1,3-dicyano-6,7-dihydro-4-imino- 9,10-dimethoxybenzo[a]quinolizine-water (2/5)
Formula	C23 H22 Cl N4 O4.5
Calculated formula	C23 H17 Cl N4 O2
SMILES	Clc1ccc(C2=C(C(N3C(=C2C#N)c2cc(OC)c(OC)cc2CC3)=N)C#N)cc1
Title of publication	2-(4-Chlorophenyl)-1,3-dicyano-6,7-dihydro-4-imino-9,10-dimethoxybenzo[<i>a</i>]quinolizine‒water (2/5)
Authors of publication	Linden, Anthony; Awad, Enas M.; Elwan, Nehal M.; Hassaneen, Hamdi M.; Heimgartner, Heinz
Journal of publication	Acta Crystallographica Section C
Year of publication	2002
Journal volume	58
Journal issue	2
Pages of publication	o122 - o124
a	17.4665 ± 0.0018 Å
b	17.0031 ± 0.0016 Å
c	7.347 ± 0.003 Å
α	90°
β	94.566 ± 0.018°
γ	90°
Cell volume	2175 ± 0.9 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
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	0.099
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1383
Weighted residual factors for all reflections included in the refinement	0.1513
Goodness-of-fit parameter for all reflections included in the refinement	0.967
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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