Crystallography Open Database

Information card for entry 1529457

Preview

Coordinates	1529457.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 O6
Calculated formula	C22 H26 O6
SMILES	O(C)c1ccc([C@@H]2OC[C@@H]3[C@H]2CO[C@H]3c2cc(OC)c(OC)cc2)cc1OC
Title of publication	(±)-Acortatarinowins A-F, Norlignan, Neolignan, and Lignan Enantiomers from Acorus tatarinowii.
Authors of publication	Lu, Yuanyuan; Xue, Yongbo; Liu, Junjun; Yao, Guangmin; Li, Dongyan; Sun, Bin; Zhang, Jinwen; Liu, Yanfei; Qi, Changxing; Xiang, Ming; Luo, Zengwei; Du, Guang; Zhang, Yonghui
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	9
Pages of publication	2205 - 2214
a	11.4215 ± 0.0003 Å
b	32.7681 ± 0.0009 Å
c	11.5118 ± 0.0003 Å
α	90°
β	116.753 ± 0.001°
γ	90°
Cell volume	3847.22 ± 0.18 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	0.0553
Residual factor for significantly intense reflections	0.0552
Weighted residual factors for significantly intense reflections	0.137
Weighted residual factors for all reflections included in the refinement	0.1377
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	1529457.cif
160543	2015-10-06	cif/ Updating files of 1529457 Original log message: Adding full bibliography for 1529457.cif.	1529457.cif
153653	2015-08-26	cif/ Adding structures of 1529457 via cif-deposit CGI script.	1529457.cif