Crystallography Open Database

Information card for entry 1543114

Preview

Coordinates	1543114.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H43 O10
Calculated formula	C50 H43 O10
SMILES	O1[C@](O)([C@@H]2[C@@H]([C@H]3[C@@]4(Oc5cc(OC)c6CCC(Oc6c5[C@H]3[C@@]32C(=C(C(=O)C=C3O4)C)OC)c2ccccc2)c2ccccc2)c2c(OC)c(c(O)cc12)C)c1ccccc1.O1[C@@](O)([C@H]2[C@H]([C@@H]3[C@]4(Oc5cc(OC)c6CCC(Oc6c5[C@@H]3[C@]32C(=C(C(=O)C=C3O4)C)OC)c2ccccc2)c2ccccc2)c2c(OC)c(c(O)cc12)C)c1ccccc1
Title of publication	Dragonbloodin A1 and A2: Flavan Trimers and Anti-inflammatory Principles from Sanguis Draconis.
Authors of publication	Du, Wen-Ke; Hung, Hsin-Yi; Kuo, Ping-Chung; Hwang, Tsong-Long; Shiu, Ler-Chun; Shiu, Kom-Bei; Lee, E-Jian; Tai, Shih-Huang; Wu, Tian-Shung
Journal of publication	Organic letters
Year of publication	2016
a	15.708 ± 0.002 Å
b	17.744 ± 0.003 Å
c	16.623 ± 0.003 Å
α	90°
β	99.335 ± 0.002°
γ	90°
Cell volume	4571.8 ± 1.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0981
Residual factor for significantly intense reflections	0.0716
Weighted residual factors for significantly intense reflections	0.1841
Weighted residual factors for all reflections included in the refinement	0.194
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
182123 (current)	2016-04-15	cif/ Adding structures of 1543114 via cif-deposit CGI script.	1543114.cif