Crystallography Open Database

Information card for entry 1518464

Preview

Coordinates	1518464.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H26 O7
Calculated formula	C19 H26 O7
SMILES	O1[C@]2([C@@]34C[C@@H]1C([C@]2(O)C(=C3OC([C@H](O)C4)(C)C)C(=O)C)(C)C)C(=O)OC
Title of publication	(±)-Melicolones A and B, Rearranged Prenylated Acetophenone Stereoisomers with an Unusual 9-Oxatricyclo[3.2.1.1(3,8)]nonane Core from the Leaves of Melicope ptelefolia.
Authors of publication	Xu, Jin-Fang; Zhao, Hui-Jun; Wang, Xiao-Bing; Li, Zhong-Rui; Luo, Jun; Yang, Ming-Hua; Yang, Lei; Yu, Wen-Ying; Yao, He-Quan; Luo, Jian-Guang; Kong, Ling-Yi
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	1
Pages of publication	146 - 149
a	9.1452 ± 0.0001 Å
b	12.5627 ± 0.0002 Å
c	16.2841 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	1870.85 ± 0.04 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0855
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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
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.	1518464.cif
130832	2015-02-04	cif/ Updating files of 1518464, 1518465 Original log message: Adding full bibliography for 1518464--1518465.cif.	1518464.cif
128989	2014-12-21	cif/ Adding structures of 1518464 via cif-deposit CGI script.	1518464.cif