Crystallography Open Database

Information card for entry 1553265

Preview

Coordinates	1553265.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H26 N2 O2
Calculated formula	C27 H26 N2 O2
SMILES	[nH]1c2c(nc1c1c(OC)cccc1)c1c(occ1C)c1c2c2CCCC(c2cc1)(C)C
Title of publication	Tanshinone-IIA-Based Analogues of Imidazole Alkaloid Act as Potent Inhibitors To Block Breast Cancer Invasion and Metastasis in Vivo.
Authors of publication	Wu, Qiong; Zheng, Kangdi; Huang, Xiaoting; Li, Li; Mei, Wenjie
Journal of publication	Journal of medicinal chemistry
Year of publication	2018
Journal volume	61
Journal issue	23
Pages of publication	10488 - 10501
a	12.27 ± 0.0003 Å
b	21.5852 ± 0.0004 Å
c	8.2015 ± 0.0003 Å
α	90°
β	99.774 ± 0.003°
γ	90°
Cell volume	2140.64 ± 0.1 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
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	0.0857
Residual factor for significantly intense reflections	0.0622
Weighted residual factors for significantly intense reflections	0.1513
Weighted residual factors for all reflections included in the refinement	0.1763
Goodness-of-fit parameter for all reflections included in the refinement	1.0462
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
300101 (current)	2025-06-17	cif/1: Fixing Z values and formulae	1553265.cif
276404	2022-06-29	cif/1/55/32/ Removed the '_chemical_name_systematic' data item that had an incorrect value from entry 1553265.	1553265.cif
234025	2019-11-23	cif/ Adding structures of 1553265 via cif-deposit CGI script.	1553265.cif