Crystallography Open Database

Information card for entry 1507008

Preview

Coordinates	1507008.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MAGYT03
Formula	C24 H26 O3 S
Calculated formula	C24 H26 O3 S
SMILES	S(=O)(=O)([C@@H]1C(=O)C=C2[C@@H]([C@H]1c1ccccc1)CCCCC2)c1ccc(cc1)C.S(=O)(=O)([C@H]1C(=O)C=C2[C@H]([C@@H]1c1ccccc1)CCCCC2)c1ccc(cc1)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	8.7139 ± 0.0008 Å
b	12.3265 ± 0.0012 Å
c	19.2851 ± 0.0019 Å
α	90°
β	101.066 ± 0.002°
γ	90°
Cell volume	2032.9 ± 0.3 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1278
Residual factor for significantly intense reflections	0.0671
Weighted residual factors for significantly intense reflections	0.1427
Weighted residual factors for all reflections included in the refinement	0.1654
Goodness-of-fit parameter for all reflections included in the refinement	1.063
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.	1507008.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507008.cif
51605	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507008 via cif-deposit CGI script.	1507008.cif