Crystallography Open Database

Information card for entry 7241607

Preview

Coordinates	7241607.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	colchicine
Chemical name	Colchicine-AII2
Formula	C29 H33 N O9 S
Calculated formula	C29 H33 N O9 S
SMILES	S(=O)(=O)([O-])c1ccc(C)cc1.O(C1=CC=C2c3c(OC)c(OC)c(OC)cc3CC[C@H](NC(=O)C)C2=CC1=[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	12.858 ± 0.003 Å
b	8.1256 ± 0.0019 Å
c	13.356 ± 0.003 Å
α	90°
β	91.313 ± 0.007°
γ	90°
Cell volume	1395.1 ± 0.6 Å³
Cell temperature	220 K
Ambient diffraction temperature	220 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	0.1155
Residual factor for significantly intense reflections	0.0542
Weighted residual factors for significantly intense reflections	0.097
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	0.937
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.	7241607.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.	7241607.cif