Crystallography Open Database

Information card for entry 1504450

Preview

Coordinates	1504450.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H55 Br O10
Calculated formula	C47 H55 Br O10
SMILES	O([C@H]1[C@@]2(OC[C@](OC)(C2)C)OC(=O)[C@@H]1[C@H]1[C@]2(C(=CC1)[C@]1([C@@H]([C@]3(CC=C4[C@@]([C@@H]3C[C@H]1O)(CO[C@H](c1cc3c(OCO3)cc1)C4)C)C)CC2)C)C)C(=O)c1ccc(cc1)Br
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	10.1863 ± 0.0005 Å
b	14.2352 ± 0.001 Å
c	14.5801 ± 0.0008 Å
α	90°
β	97.652 ± 0.004°
γ	90°
Cell volume	2095.3 ± 0.2 Å³
Cell temperature	298 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.1136
Weighted residual factors for all reflections included in the refinement	0.1289
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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.	1504450.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1504450.cif
42069	2012-03-13	../uploads/cif-deposit/cod/cif Adding structures of 1504449, 1504450 via cif-deposit CGI script.	1504450.cif