Crystallography Open Database

Information card for entry 1507009

Preview

Coordinates	1507009.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MAGYT04
Formula	C21 H22 O3 S
Calculated formula	C21 H22 O3 S
SMILES	S(=O)(=O)(c1ccc(cc1)C)[C@@H]1C(=O)C(=C[C@H](C)[C@H]1c1ccccc1)C.S(=O)(=O)(c1ccc(cc1)C)[C@H]1C(=O)C(=C[C@@H](C)[C@@H]1c1ccccc1)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	9.1625 ± 0.0006 Å
b	9.4824 ± 0.0007 Å
c	11.9168 ± 0.0008 Å
α	74.035 ± 0.001°
β	74.343 ± 0.001°
γ	71.973 ± 0.001°
Cell volume	927.03 ± 0.11 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0758
Residual factor for significantly intense reflections	0.0591
Weighted residual factors for significantly intense reflections	0.1519
Weighted residual factors for all reflections included in the refinement	0.1625
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1507009.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1507009.cif
51606	2012-04-07	../uploads/cif-deposit/cod/cif Adding structures of 1507009 via cif-deposit CGI script.	1507009.cif