Crystallography Open Database

Information card for entry 1543113

Preview

Coordinates	1543113.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C50 H44 O10
Calculated formula	C50 H44 O10
SMILES	[C@]1([C@@H]2[C@@H]([C@H]3[C@@]4(c5ccccc5)OC5=CC(=O)C(=C([C@@]25[C@@H]3c2c(cc(c3CC[C@H](c5ccccc5)Oc23)OC)O4)OC)C)c2c(c(c(cc2O1)O)C)OC)(c1ccccc1)O.[C@@]1([C@H]2[C@@H](c3c(c(c(cc3O1)O)C)OC)[C@@H]1[C@]3(c4ccccc4)OC4=CC(=O)C(=C([C@]24[C@H]1c1c(cc(c2CC[C@H](c4ccccc4)Oc12)OC)O3)OC)C)(c1ccccc1)O
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	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1044
Residual factor for significantly intense reflections	0.0696
Weighted residual factors for significantly intense reflections	0.1677
Weighted residual factors for all reflections included in the refinement	0.1821
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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
182122 (current)	2016-04-15	cif/ Adding structures of 1543113 via cif-deposit CGI script.	1543113.cif