Crystallography Open Database

Information card for entry 1502817

Preview

Coordinates	1502817.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32.55 H51.96 O4
Calculated formula	C32.55 H51.95 O4
SMILES	O1[C@@]2(O)CC[C@]3([C@H](C2(C)C)CC[C@@]2([C@@H]3CC[C@H]3[C@]2(CC[C@@]2([C@@H]3[C@@H](OC(=O)C2)C(=C)C)C)C)C)C1.CCCCCC
Title of publication	Lupane triterpenes with a δ-lactone at ring E, from Lippia mexicana.
Authors of publication	Maldonado, Emma; Díaz-Arumir, Humberto; Toscano, R. Alfredo; Martínez, Mahinda
Journal of publication	Journal of natural products
Year of publication	2010
Journal volume	73
Journal issue	11
Pages of publication	1969 - 1972
a	20.2775 ± 0.0016 Å
b	20.2775 ± 0.0016 Å
c	11.8524 ± 0.0019 Å
α	90°
β	90°
γ	120°
Cell volume	4220.5 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	170
Hermann-Mauguin space group symbol	P 65
Hall space group symbol	P 65
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.067
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.1507
Goodness-of-fit parameter for all reflections included in the refinement	1.137
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1502817.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1502817.cif
36776	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1502817 via cif-deposit CGI script.	1502817.cif