Crystallography Open Database

Information card for entry 1502828

Preview

Coordinates	1502828.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H22 O2
Calculated formula	C18 H22 O2
SMILES	O=C1CCC2=Cc3c(CC[C@@H]2C1(C)C)cc(c(O)c3)C
Title of publication	Constituents of Trigonostemon chinensis.
Authors of publication	Zhu, Qin; Tang, Chun-Ping; Ke, Chang-Qiang; Li, Xi-Qiang; Liu, Jin; Gan, Li-She; Weiss, Hans-Christoph; Gesing, Ernst-Rudolf; Ye, Yang
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	1
Pages of publication	40 - 44
a	6.164 Å
b	10.0724 ± 0.0001 Å
c	22.85 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1418.67 ± 0.015 Å³
Cell temperature	120 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	0.0287
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.0757
Goodness-of-fit parameter for all reflections included in the refinement	1.084
Diffraction radiation wavelength	1.5418 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.	1502828.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502828.cif
36787	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502828 via cif-deposit CGI script.	1502828.cif