Crystallography Open Database

Information card for entry 7112500

Preview

Coordinates	7112500.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N4 S
Calculated formula	C15 H14 N4 S
SMILES	S=C(N)N1N=C(CC1c1ccccc1)c1ncccc1
Title of publication	Synthesis and antiproliferative activity of some 3-(pyrid-2-yl)-pyrazolines
Authors of publication	Ciupa, Alexander; De Bank, Paul A.; Mahon, Mary F.; Wood, Pauline J.; Caggiano, Lorenzo
Journal of publication	MedChemComm
Year of publication	2013
Journal volume	4
Journal issue	6
Pages of publication	956
a	9.795 ± 0.0002 Å
b	14.728 ± 0.0003 Å
c	10.036 ± 0.0002 Å
α	90°
β	107.768 ± 0.001°
γ	90°
Cell volume	1378.74 ± 0.05 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0608
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0883
Weighted residual factors for all reflections included in the refinement	0.0979
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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