Crystallography Open Database

Information card for entry 7224704

Preview

Coordinates	7224704.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6o
Formula	C21 H20 Br N3 O2
Calculated formula	C21 H20 Br N3 O2
SMILES	Brc1ccc2n(cc(c2c1)C1N(N=C(c2c(OC)cccc2)C1)C(=O)C)C
Title of publication	Synthesis, biological evaluation and molecular docking studies of novel 1-(4,5-dihydro-1H-pyrazol-1-yl)ethanone-containing 1-methylindol derivatives as potential tubulin assembling inhibitors
Authors of publication	Yang, Meng-Ru; Qin, Ya-Juan; Chen, Chen; Zhang, Ya-Liang; Li, Bo-Yan; Liu, Tian-Bao; Gong, Hai-Bin; Wang, Bao-Zhong; Zhu, Hai-Liang
Journal of publication	RSC Adv.
Year of publication	2016
Journal volume	6
Journal issue	36
Pages of publication	30412
a	16.5763 ± 0.0014 Å
b	8.0259 ± 0.0007 Å
c	15.6946 ± 0.0013 Å
α	90°
β	109.896 ± 0.002°
γ	90°
Cell volume	1963.4 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0821
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.1265
Goodness-of-fit parameter for all reflections included in the refinement	1.05
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179645 (current)	2016-03-24	cif/ Adding structures of 7224704 via cif-deposit CGI script.	7224704.cif