Crystallography Open Database

Information card for entry 1545318

Preview

Coordinates	1545318.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H42 O3
Calculated formula	C30 H42 O3
SMILES	O1C2=C([C@H](C[C@]31c1c(cc(cc1)C)[C@@H](CC3)C(C)C)CC(C)C)C(=O)C(C(=O)C2(C)C)(C)C
Title of publication	Isolation, Structure Elucidation, and Absolute Configuration of Syncarpic Acid-Conjugated Terpenoids from Rhodomyrtus tomentosa.
Authors of publication	Zhang, Ya-Long; Zhou, Xu-Wei; Wu, Lin; Wang, Xiao-Bing; Yang, Ming-Hua; Luo, Jun; Luo, Jian-Guang; Kong, Ling-Yi
Journal of publication	Journal of natural products
Year of publication	2017
Journal volume	80
Journal issue	4
Pages of publication	989 - 998
a	6.1236 ± 0.0001 Å
b	20.4801 ± 0.0002 Å
c	21.9533 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2753.21 ± 0.06 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	0.0438
Residual factor for significantly intense reflections	0.0415
Weighted residual factors for significantly intense reflections	0.1234
Weighted residual factors for all reflections included in the refinement	0.1271
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
196135 (current)	2017-05-05	cif/ Updating files of 1545317, 1545318 Original log message: Adding full bibliography for 1545317--1545318.cif.	1545318.cif
192646	2017-03-01	cif/ Adding structures of 1545318 via cif-deposit CGI script.	1545318.cif