Crystallography Open Database

Information card for entry 1514761

Preview

Coordinates	1514761.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H14 O3
Calculated formula	C13 H14 O3
SMILES	O1c2c(c(O)c(cc2)C(=O)C)C=CC1(C)C
Title of publication	A Concise Enantioselective Synthesis and Cytotoxic Evaluation of the Anticancer Rotenoid Deguelin Enabled by a Tandem Knoevenagel/Conjugate Addition/Decarboxylation Sequence.
Authors of publication	Farmer, Rebecca L.; Scheidt, Karl A.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2013
Journal volume	4
Journal issue	8
Pages of publication	3304 - 3309
a	10.2738 ± 0.0001 Å
b	11.207 ± 0.0001 Å
c	19.0373 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2191.93 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0441
Residual factor for significantly intense reflections	0.0357
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.1013
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1514761.cif
110252	2014-04-18	cif/ Adding structures of 1514761 via cif-deposit CGI script.	1514761.cif