Crystallography Open Database

Information card for entry 7063079

Preview

Coordinates	7063079.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H21 Br N2 O2
Calculated formula	C27 H21 Br N2 O2
SMILES	Brc1c([C@H]2C=C3N(CCc4c5ccccc5[nH]c34)C(=O)[C@@H]2c2ccccc2O)cccc1.Brc1c([C@@H]2C=C3N(CCc4c5ccccc5[nH]c34)C(=O)[C@H]2c2ccccc2O)cccc1
Title of publication	Design, synthesis and evaluation of structurally diverse polycyclic harmaline scaffolds as anticancer agents
Authors of publication	Chen, Shuang; Wang, Xi-Rui; Wang, Wei-Na; Xu, Ke-Lan; Hu, Pan; Zhou, Ying; Pan, Bo-Wen; Wang, Qi-Lin; Liu, Xiong-Li
Journal of publication	New Journal of Chemistry
Year of publication	2024
Journal volume	48
Journal issue	14
Pages of publication	6322 - 6334
a	8.6905 ± 0.0005 Å
b	13.8209 ± 0.0008 Å
c	19.6302 ± 0.0011 Å
α	80.159 ± 0.005°
β	84.229 ± 0.005°
γ	72.876 ± 0.005°
Cell volume	2217 ± 0.2 Å³
Cell temperature	169.99 ± 0.1 K
Ambient diffraction temperature	169.99 ± 0.1 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0853
Residual factor for significantly intense reflections	0.0619
Weighted residual factors for significantly intense reflections	0.148
Weighted residual factors for all reflections included in the refinement	0.1557
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
291024 (current)	2024-04-05	cif/ Updating files of 7063079 Original log message: Adding full bibliography for 7063079.cif.	7063079.cif
290400	2024-03-08	cif/ Adding structures of 7063079 via cif-deposit CGI script.	7063079.cif