Crystallography Open Database

Information card for entry 1545998

Preview

Coordinates	1545998.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	liux-1
Formula	C40 H36 N3 O14
Calculated formula	C40 H36 N3 O14
SMILES	O=c1cc2[C@@H](N(C(=O)C)C(=O)c3ccc(cc3)N(=O)=O)CCc3c(c2ccc1COC(=O)c1ccc(cc1)N(=O)=O)c(c(OC)c(OC)c3)OC.O(C(=O)C)CC
Title of publication	Enantioselective Total Synthesis of (‒)-Colchicine, (+)-Demecolcinone and Metacolchicine: Determination of the Absolute Configurations of the Latter Two Alkaloids
Authors of publication	Chen, Bo; Liu, Xin; Hu, Ya-Jian; Zhang, Dongmei; Deng, Lijuan; Lu, Jieyu; Min, Long; Ye, Wen-Cai; Li, Chuang-Chuang
Journal of publication	Chem. Sci.
Year of publication	2017
a	13.869 ± 0.009 Å
b	9.736 ± 0.008 Å
c	14.969 ± 0.011 Å
α	90°
β	105.103 ± 0.018°
γ	90°
Cell volume	1951 ± 3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1221
Residual factor for significantly intense reflections	0.0992
Weighted residual factors for significantly intense reflections	0.2557
Weighted residual factors for all reflections included in the refinement	0.3148
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
196548 (current)	2017-05-06	cif/ Adding structures of 1545997, 1545998 via cif-deposit CGI script.	1545998.cif