Crystallography Open Database

Information card for entry 1503335

Preview

Structure parameters

Formula	C24 H16 O3
Calculated formula	C24 H16 O3
SMILES	O[C@@H]1[C@]2(C(=O)c3c1cccc3)C(=Cc1ccccc21)C(=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	11.0811 ± 0.0004 Å
b	12.4394 ± 0.0004 Å
c	12.5442 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1729.12 ± 0.1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0406
Residual factor for significantly intense reflections	0.0401
Weighted residual factors for significantly intense reflections	0.1079
Weighted residual factors for all reflections included in the refinement	0.1085
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
301775 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/50 Each referenced PubChem compound corresponds to the full crystal structure.	1503335.cif
176729	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.	1503335.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1503335.cif
37210	2012-03-01	../uploads/cif-deposit/cod/cif Adding structures of 1503335 via cif-deposit CGI script.	1503335.cif