Crystallography Open Database

Information card for entry 1542384

Preview

Coordinates	1542384.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H46 O6
Calculated formula	C35 H46 O6
SMILES	O=C1C(C(=O)C2=C(Oc3c(C(=O)C(C)C)c4O[C@@]5(C=C[C@H](C[C@@H]5c4c(OC)c3[C@H]2C(C)C)C(C)C)C)C1(C)C)(C)C
Title of publication	Callistrilones A and B, Triketone-Phloroglucinol-Monoterpene Hybrids with a New Skeleton from Callistemon rigidus.
Authors of publication	Cao, Jia-Qing; Huang, Xiao-Jun; Li, Yu-Ting; Wang, Ying; Wang, Lei; Jiang, Ren-Wang; Ye, Wen-Cai
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	1
Pages of publication	120 - 123
a	9.7832 ± 0.0007 Å
b	24.3518 ± 0.0014 Å
c	27.7523 ± 0.0019 Å
α	90°
β	90°
γ	90°
Cell volume	6611.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 1 21
Hall space group symbol	P 2c
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.1761
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
175744 (current)	2016-02-04	cif/ Adding structures of 1542384 via cif-deposit CGI script.	1542384.cif