Crystallography Open Database

Information card for entry 1503389

Preview

Coordinates	1503389.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H32 O4
Calculated formula	C25 H32 O4
SMILES	C1C[C@@H]([C@H]([C@@H]2CC(=O)[C@@]3([C@H]([C@@]12C)CC(=O)C[C@H]3C)C=O)C)OCc1ccccc1
Title of publication	Versatile strategy to access tricycles related to quassinoids and triterpenes.
Authors of publication	Caron, Pierre-Yves; Deslongchamps, Pierre
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	3
Pages of publication	508 - 511
a	10.1431 ± 0.001 Å
b	10.1431 ± 0.001 Å
c	17.8259 ± 0.0019 Å
α	90°
β	90°
γ	120°
Cell volume	1588.3 ± 0.3 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	3
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.032
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0738
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation probe	x-ray
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.	1503389.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503389.cif
37262	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503389 via cif-deposit CGI script.	1503389.cif