Crystallography Open Database

Information card for entry 7062296

Preview

Coordinates	7062296.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H26 N4 O S
Calculated formula	C25 H26 N4 O S
SMILES	S=C1N2[C@@](c3[nH]c4c(c3CC2)cccc4)([C@@]2(N1)c1c(N(C2=O)CC)ccc(c1)C)CC.S=C1N2[C@](c3[nH]c4c(c3CC2)cccc4)([C@]2(N1)c1c(N(C2=O)CC)ccc(c1)C)CC
Title of publication	Design, synthesis and evaluation of multi-pharmacophore-containing spiropolycyclic harmaline-based hybrids as anticancer agents
Authors of publication	Chen, Shuang; Yu, Ze-Hua; Wang, Wei-Na; Chen, Zi-Yue; Pan, Bo-Wen; Chen, Lin; Zhou, Ying; Liu, Xiong-Wei; Liu, Xiong-Li
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	13
Pages of publication	6073 - 6085
a	13.0162 ± 0.0001 Å
b	15.4077 ± 0.0002 Å
c	11.2315 ± 0.0001 Å
α	90°
β	98.516 ± 0.001°
γ	90°
Cell volume	2227.64 ± 0.04 Å³
Cell temperature	295.55 ± 0.1 K
Ambient diffraction temperature	295.55 ± 0.1 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	0.0438
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for significantly intense reflections	0.1081
Weighted residual factors for all reflections included in the refinement	0.1092
Goodness-of-fit parameter for all reflections included in the refinement	1.172
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
283396 (current)	2023-05-05	cif/ Updating files of 7062295, 7062296 Original log message: Adding full bibliography for 7062295--7062296.cif.	7062296.cif
281026	2023-02-20	cif/ Adding structures of 7062295, 7062296 via cif-deposit CGI script.	7062296.cif