Crystallography Open Database

Information card for entry 1512126

Preview

Coordinates	1512126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H96 Cl2 O31
Calculated formula	C64 H92 Cl2 O31
SMILES	ClC[C@@](O)([C@@]12OC(=O)C[C@H]2[C@](O)([C@H]2[C@@]3([C@@H](OC(=O)C)[C@](OC(=O)C)(C)[C@@H]([C@H]3OC(=O)C)CC2)[C@H](OC(=O)CC)[C@H]1OC(=O)C)C)C.O.O.OCC
Title of publication	Neopierisoids A and B, Two New Chlorinated 3,4-seco-Grayanane Diterpenoids with Antifeedant Activity from Flowers of Pieris japonica
Authors of publication	Li, Yan-Ping; Li, Xiao-Nian; Gao, Ling-Huan; Li, Hai-Zhou; Wu, Guo-Xing; Li, Rong-Tao
Journal of publication	Journal of Agricultural and Food Chemistry
Year of publication	2013
Journal volume	61
Journal issue	30
Pages of publication	7219
a	13.1973 ± 0.0018 Å
b	10.9585 ± 0.0015 Å
c	24.226 ± 0.003 Å
α	90°
β	100.216 ± 0.002°
γ	90°
Cell volume	3448.1 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0865
Residual factor for significantly intense reflections	0.0627
Weighted residual factors for significantly intense reflections	0.1628
Weighted residual factors for all reflections included in the refinement	0.1804
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
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.	1512126.cif
87836	2013-08-27	cif/ Adding structures of 1512126 via cif-deposit CGI script.	1512126.cif