Crystallography Open Database

Information card for entry 1504449

Preview

Coordinates	1504449.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H53 Br O9
Calculated formula	C47 H53 Br O9
SMILES	Brc1ccc(C(=O)O[C@@H]2C[C@@H]3[C@@]([C@@H]4[C@]2(C)[C@]25[C@](C2)([C@H](C2=C[C@@]6(OC[C@@](C6)(OC)C)OC2=O)CC5)CC4)(CC=C2[C@@]3(CO[C@H](c3ccc4c(OCO4)c3)C2)C)C)cc1
Title of publication	Dichapetalin-type triterpenoids and lignans from the aerial parts of Phyllanthus acutissima.
Authors of publication	Tuchinda, Patoomratana; Kornsakulkarn, Jittra; Pohmakotr, Manat; Kongsaeree, Palangpon; Prabpai, Samran; Yoosook, Chalobon; Kasisit, Jitra; Napaswad, Chanita; Sophasan, Samaisukh; Reutrakul, Vichai
Journal of publication	Journal of natural products
Year of publication	2008
Journal volume	71
Journal issue	4
Pages of publication	655 - 663
a	7.8919 ± 0.0004 Å
b	12.0853 ± 0.0009 Å
c	43.592 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4157.6 ± 0.5 Å³
Cell temperature	298 K
Number of distinct elements	4
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	0.0585
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1106
Weighted residual factors for all reflections included in the refinement	0.1183
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1504449.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504449.cif
42069	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504449, 1504450 via cif-deposit CGI script.	1504449.cif