Crystallography Open Database

Information card for entry 1514538

Preview

Coordinates	1514538.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34.5 H57 Cl O5
Calculated formula	C34.5 H57 Cl O5
SMILES	CC(=CCC[C@@]([C@H]1CC[C@@]2([C@@H]1[C@H](OC(=O)C)C[C@H]1[C@@]2(C)CC[C@@H]2[C@]1(C)CC[C@@H](C2(C)C)OC(=O)C)C)(O)C)C.ClCCl
Title of publication	Synthetic access toward the diverse ginsenosides
Authors of publication	Yu, Jun; Sun, Jiansong; Niu, Yiming; Li, Rongyao; Liao, Jinxi; Zhang, Fuyi; Yu, Biao
Journal of publication	Chemical Science
Year of publication	2013
Journal volume	4
Journal issue	10
Pages of publication	3899
a	11.2356 ± 0.0002 Å
b	11.9742 ± 0.0003 Å
c	24.8296 ± 0.0006 Å
α	90°
β	93.447 ± 0.001°
γ	90°
Cell volume	3334.46 ± 0.13 Å³
Cell temperature	133 ± 2 K
Ambient diffraction temperature	133 ± 2 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	0.0514
Residual factor for significantly intense reflections	0.0503
Weighted residual factors for significantly intense reflections	0.1435
Weighted residual factors for all reflections included in the refinement	0.1446
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1514538.cif
129586	2015-01-13	cif/1 Fixing Z values and formulae for several entries	1514538.cif
110176	2014-04-18	cif/ Adding structures of 1514535, 1514536, 1514537, 1514538 via cif-deposit CGI script.	1514538.cif