Crystallography Open Database

Information card for entry 2012040

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Structure parameters

Chemical name	5-Amino-4-(4-N,N-diethylaminophenyl)-2-(4'-hydroxyphenyl)-7- (pyrrolidin-1-yl)-1,6-naphthyridine-8-carbonitrile
Formula	C29 H30 N6 O
Calculated formula	C29 H30 N6 O
SMILES	n1c(cc(c2c(nc(c(c12)C#N)N1CCCC1)N)c1ccc(cc1)N(CC)CC)c1ccc(cc1)O
Title of publication	5-Amino-4-(4-diethylaminophenyl)-2-(4-hydroxyphenyl)-7-(pyrrolidin-1-yl)-1,6-naphthyridine-8-carbonitrile
Authors of publication	Sankaranarayanan, R.; Velmurugan, D.; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun
Journal of publication	Acta Crystallographica Section C
Year of publication	2001
Journal volume	57
Journal issue	6
Pages of publication	726 - 727
a	9.9502 ± 0.0002 Å
b	10.368 ± 0.0002 Å
c	12.4995 ± 0.0002 Å
α	94.692 ± 0.001°
β	94.319 ± 0.001°
γ	98.505 ± 0.001°
Cell volume	1266.03 ± 0.04 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0631
Residual factor for significantly intense reflections	0.0549
Weighted residual factors for all reflections included in the refinement	0.1698
Goodness-of-fit parameter for all reflections included in the refinement	1.009
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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