Crystallography Open Database

Information card for entry 7153672

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Structure parameters

Formula	C22 H20 N2
Calculated formula	C22 H20 N2
SMILES	N1(N=C(CC1c1ccccc1)c1ccc(C)cc1)c1ccccc1
Title of publication	A novel methodology for synthesis of dihydropyrazole derivatives as potential anticancer agents.
Authors of publication	Wang, Xu; Pan, Ying-Ming; Huang, Xiao-Chao; Mao, Zhong-Yuan; Wang, Heng-Shan
Journal of publication	Organic & biomolecular chemistry
Year of publication	2014
Journal volume	12
Journal issue	13
Pages of publication	2028 - 2032
a	5.8798 ± 0.0003 Å
b	10.8995 ± 0.0004 Å
c	26.8261 ± 0.0013 Å
α	90°
β	95.626 ± 0.005°
γ	90°
Cell volume	1710.92 ± 0.14 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
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	0.1049
Residual factor for significantly intense reflections	0.0599
Weighted residual factors for significantly intense reflections	0.1298
Weighted residual factors for all reflections included in the refinement	0.1574
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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