Crystallography Open Database

Information card for entry 1503703

Preview

Coordinates	1503703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C35 H44 O11
Calculated formula	C35 H44 O11
SMILES	[C@]12([C@@]3([C@H]([C@]([C@H](CC(=O)OC)[C@]1([C@@H]1C(=C4[C@@](CC1)([C@H](c1cocc1)OC(=O)C4)C)C3=O)C)(C)C2)OC(=O)C(C)C)O)OC(=O)C(C)C
Title of publication	Moluccensins A-G, phragmalins with a conjugated C-30 carbonyl group from a Krishna mangrove, Xylocarpus moluccensis.
Authors of publication	Li, Min-Yi; Yang, Sheng-Xin; Pan, Jian-Yu; Xiao, Qiang; Satyanandamurty, Tirumani; Wu, Jun
Journal of publication	Journal of natural products
Year of publication	2009
Journal volume	72
Journal issue	9
Pages of publication	1657 - 1662
a	8.8804 ± 0.0004 Å
b	16.4376 ± 0.0008 Å
c	22.1252 ± 0.001 Å
α	90°
β	90°
γ	90°
Cell volume	3229.7 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.0502
Residual factor for significantly intense reflections	0.0374
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.0994
Goodness-of-fit parameter for all reflections included in the refinement	1.193
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	1503703.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503703.cif
39002	2012-03-07	../uploads/cif-deposit/cod/cif Adding structures of 1503703 via cif-deposit CGI script.	1503703.cif