Crystallography Open Database

Information card for entry 7241604

Preview

Coordinates	7241604.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	colchicine
Formula	C28 H31 N O9 S
Calculated formula	C28 H31 N O9 S
SMILES	S(=O)(=O)([O-])c1ccccc1.O(c1c(OC)cc2c(c1OC)C1=CC=C(OC)C(C=C1[C@@H](NC(=O)C)CC2)=[OH+])C
Title of publication	Stabilizing photo-sensitive colchicine through rebalancing electron distribution of the reactive tropolone ring
Authors of publication	Ma, Xiaoyu; Zhu, Bingqing; Yang, Zeen; Jiang, Yuhang; Mei, Xuefeng
Journal of publication	CrystEngComm
Year of publication	2021
Journal volume	23
Journal issue	1
Pages of publication	30 - 34
a	12.7125 ± 0.0006 Å
b	8.0135 ± 0.0003 Å
c	12.9098 ± 0.0006 Å
α	90°
β	91.92 ± 0.002°
γ	90°
Cell volume	1314.4 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0524
Residual factor for significantly intense reflections	0.0406
Weighted residual factors for significantly intense reflections	0.0911
Weighted residual factors for all reflections included in the refinement	0.1
Goodness-of-fit parameter for all reflections included in the refinement	1.08
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
261584 (current)	2021-02-05	cif/ Updating files of 7241604, 7241605, 7241606, 7241607, 7241608, 7241609, 7241610, 7241611, 7241612, 7241613, 7241614, 7241615, 7241616 Original log message: Adding full bibliography for 7241604--7241616.cif.	7241604.cif
259326	2020-11-29	cif/ Adding structures of 7241604, 7241605, 7241606, 7241607, 7241608, 7241609, 7241610, 7241611, 7241612, 7241613, 7241614, 7241615, 7241616 via cif-deposit CGI script.	7241604.cif