Crystallography Open Database

Information card for entry 4028793

Preview

Coordinates	4028793.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H40 O6
Calculated formula	C34 H39.5 O6
SMILES	C1(=C(C(C[C@@]2(C[C@@H]([C@H]3C[C@@H](C(=C[C@H]3O2)C)O)C)O1)(C)C)C(=O)CCc1ccc(cc1)O)/C=C/c1ccc(cc1)O
Title of publication	Density Functional Theory Calculations in Stereochemical Determination of Terpecurcumins J-W, Cytotoxic Terpene-Conjugated Curcuminoids from Curcuma longa L.
Authors of publication	Xionghao Lin; Shuai Ji; Xue Qiao; Hongbo Hu; Ni Chen; Yinhui Dong; Yun Huang; Dean Guo; Pengfei Tu; Min Ye
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	11835 - 11848
a	9.3544 ± 0.0002 Å
b	28.805 ± 0.0007 Å
c	11.3634 ± 0.0003 Å
α	90°
β	92.382 ± 0.002°
γ	90°
Cell volume	3059.26 ± 0.13 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	3
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1624
Weighted residual factors for all reflections included in the refinement	0.1663
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
190287 (current)	2017-01-09	cif/4: Fixing Z values and formulae	4028793.cif
178466	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028793.cif
95581	2014-01-28	cif/ Adding structures of 4028793 via cif-deposit CGI script.	4028793.cif