Crystallography Open Database

Information card for entry 1503333

Preview

Coordinates	1503333.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H20 F2 O3
Calculated formula	C32 H20 F2 O3
SMILES	Fc1cc2[C@@H]([C@]3(C(=O)c2cc1)C(=Cc1ccc(F)cc31)C(=O)c1ccccc1)CC(=O)c1ccccc1.Fc1cc2[C@H]([C@@]3(C(=O)c2cc1)C(=Cc1ccc(F)cc31)C(=O)c1ccccc1)CC(=O)c1ccccc1
Title of publication	NHC-catalyzed spiro bis-indane formation via domino Stetter-aldol-Michael and Stetter-aldol-aldol reactions.
Authors of publication	Sánchez-Larios, Eduardo; Holmes, Janice M.; Daschner, Crystal L.; Gravel, Michel
Journal of publication	Organic letters
Year of publication	2010
Journal volume	12
Journal issue	24
Pages of publication	5772 - 5775
a	9.8701 ± 0.0005 Å
b	20.1152 ± 0.0011 Å
c	12.7485 ± 0.0007 Å
α	90°
β	112.629 ± 0.002°
γ	90°
Cell volume	2336.2 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 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	0.057
Residual factor for significantly intense reflections	0.0541
Weighted residual factors for significantly intense reflections	0.1411
Weighted residual factors for all reflections included in the refinement	0.1445
Goodness-of-fit parameter for all reflections included in the refinement	1.074
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	1503333.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503333.cif
37208	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503333 via cif-deposit CGI script.	1503333.cif