Crystallography Open Database

Information card for entry 1519685

1519684 << 1519685 >> 1519686

Preview

Coordinates	1519685.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H48 O5
Calculated formula	C32 H48 O5
SMILES	O1C2=C(C(=O)[C@@]3(C(=O)[C@]2([C@@]([C@H](C3)CC=C(C)C)(CCC=C(C)C)C)C(=O)[C@H](CC)C)C)C[C@@H]1C(O)(C)C
Title of publication	Hypermongones A-J, Rare Methylated Polycyclic Polyprenylated Acylphloroglucinols from the Flowers of Hypericum monogynum.
Authors of publication	Xu, Wen-Jun; Zhu, Meng-Di; Wang, Xiao-Bing; Yang, Ming-Hua; Luo, Jun; Kong, Ling-Yi
Journal of publication	Journal of natural products
Year of publication	2015
Journal volume	78
Journal issue	5
Pages of publication	1093 - 1100
a	10.7801 ± 0.0003 Å
b	12.9089 ± 0.0002 Å
c	23.4459 ± 0.0007 Å
α	90°
β	101.782 ± 0.003°
γ	90°
Cell volume	3193.97 ± 0.14 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 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	0.0674
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1443
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	1.028
Diffraction radiation wavelength	1.54184 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.	1519685.cif
138267	2015-06-05	cif/ Updating files of 1519685 Original log message: Adding full bibliography for 1519685.cif.	1519685.cif
136812	2015-05-18	cif/ Adding structures of 1519685 via cif-deposit CGI script.	1519685.cif