Crystallography Open Database

Information card for entry 1554619

Preview

Coordinates	1554619.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H48 Cl0 F0 N0 O43.5
Calculated formula	C54 H68 O43.5
SMILES	[C@@H]12[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@H](O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](C=O)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O[C@@H]1[C@@H](CO)O[C@@H]([C@@H]([C@H]1O)O)O2)CO)CO.O.O.O.O.O.O.O.O.O.c1ccccc1.c1ccccc1
Title of publication	Enhanced antitumour effect for hepatocellular carcinoma in the advanced stage using a cyclodextrin-sorafenib-chaperoned inclusion complex.
Authors of publication	Phan, Chiuyen; Zheng, Ziyang; Wang, Jianwei; Wang, Qiwen; Hu, Xiurong; Tang, Guping; Bai, Hongzhen
Journal of publication	Biomaterials science
Year of publication	2019
Journal volume	7
Journal issue	11
Pages of publication	4758 - 4768
a	19.1281 ± 0.0012 Å
b	24.4901 ± 0.0012 Å
c	15.6182 ± 0.001 Å
α	90°
β	109.513 ± 0.003°
γ	90°
Cell volume	6896.1 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.1025
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for significantly intense reflections	0.2731
Weighted residual factors for all reflections included in the refinement	0.2855
Goodness-of-fit parameter for all reflections included in the refinement	1.29
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
237825 (current)	2019-11-24	cif/ Adding structures of 1554619 via cif-deposit CGI script.	1554619.cif