Crystallography Open Database

Information card for entry 1507010

Preview

Coordinates	1507010.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MAGYT05
Formula	C21 H20 O3 S
Calculated formula	C21 H20 O3 S
SMILES	S(=O)(=O)(c1ccccc1)C1=C(O)C=C(CC(C=C1)c1ccccc1)C
Title of publication	Chemoselective cyclizations of divinyl ketones to cyclohexenones mediated by Lewis acid and base.
Authors of publication	Magomedov, Nabi A.; Ruggiero, Piero L.; Tang, Yuchen
Journal of publication	Organic letters
Year of publication	2004
Journal volume	6
Journal issue	19
Pages of publication	3373 - 3375
a	8.3304 ± 0.0002 Å
b	9.7389 ± 0.0003 Å
c	11.381 ± 0.0003 Å
α	75.956 ± 0.001°
β	88.214 ± 0.001°
γ	83.302 ± 0.001°
Cell volume	889.61 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.058
Residual factor for significantly intense reflections	0.0554
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1468
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	1507010.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507010.cif
51607	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507010 via cif-deposit CGI script.	1507010.cif