Crystallography Open Database

Information card for entry 4119189

4119188 << 4119189 >> 4119190

Preview

Coordinates	4119189.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 O7
Calculated formula	C25 H32 O7
SMILES	CC(=CCC[C@@]1(C)[C@H]2[C@H]3c4c(cc(c(c4O[C@H]3[C@@](CC2)(C)O)C(=O)OC)C(=O)OC)O1)C.CC(=CCC[C@]1(C)[C@@H]2[C@@H]3c4c(cc(c(c4O[C@@H]3[C@](CC2)(C)O)C(=O)OC)C(=O)OC)O1)C
Title of publication	Total Synthesis of (\±)-Bisabosqual A
Authors of publication	Christopher W. am Ende; Zhou Zhou; Kathlyn A. Parker
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	582 - 585
a	9.1263 ± 0.0002 Å
b	13.7512 ± 0.0004 Å
c	19.0619 ± 0.0005 Å
α	90°
β	102.681 ± 0.001°
γ	90°
Cell volume	2333.87 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.075
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1533
Weighted residual factors for all reflections included in the refinement	0.1675
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
178962 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91.	4119189.cif
103259	2014-02-27	cif/ Adding structures of 4119189 via cif-deposit CGI script.	4119189.cif