Crystallography Open Database

Information card for entry 1558617

Preview

Coordinates	1558617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H22 Cl N O5
Calculated formula	C22 H22 Cl N O5
SMILES	[Cl-].O(c1ccc2c(c1OC)c[n+](c1c2ccc2c1cc1OCOc1c2)C)C.OC
Title of publication	Photoactivatable dihydroalkaloids for cancer cell imaging and chemotherapy with high spatiotemporal resolution
Authors of publication	Ling, Xia; Huang, Letao; Li, Youzhen; Wan, Qing; Wang, Zhiming; Qin, Anjun; Gao, Meng; Tang, Ben Zhong
Journal of publication	Materials Horizons
Year of publication	2020
Journal volume	7
Journal issue	10
Pages of publication	2696 - 2701
a	13.288 ± 0.006 Å
b	8.182 ± 0.003 Å
c	17.804 ± 0.007 Å
α	90°
β	96.917 ± 0.014°
γ	90°
Cell volume	1921.6 ± 1.4 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.0454
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0995
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
258151 (current)	2020-10-06	cif/ Updating files of 1558616, 1558617, 1558618 Original log message: Adding full bibliography for 1558616--1558618.cif.	1558617.cif
254387	2020-07-18	cif/ Adding structures of 1558616, 1558617, 1558618 via cif-deposit CGI script.	1558617.cif