Crystallography Open Database

Information card for entry 4028961

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Structure parameters

Formula	C31 H24 O3
Calculated formula	C31 H24 O3
SMILES	O=C(c1ccccc1)[C@H]1[C@@H]([C@H](CC(=O)c2ccccc2)c2c1cccc2)C(=O)c1ccccc1.O=C(c1ccccc1)[C@@H]1[C@H]([C@@H](CC(=O)c2ccccc2)c2c1cccc2)C(=O)c1ccccc1
Title of publication	Diastereoselective Synthesis of Indanes via a Domino Stetter−Michael Reaction
Authors of publication	Sánchez-Larios, Eduardo; Gravel, Michel
Journal of publication	The Journal of Organic Chemistry
Year of publication	2009
Journal volume	74
Journal issue	19
Pages of publication	7536 - 7539
a	11.6926 ± 0.0004 Å
b	17.3098 ± 0.0006 Å
c	11.6041 ± 0.0004 Å
α	90°
β	99.333 ± 0.002°
γ	90°
Cell volume	2317.54 ± 0.14 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0685
Residual factor for significantly intense reflections	0.0545
Weighted residual factors for significantly intense reflections	0.1469
Weighted residual factors for all reflections included in the refinement	0.1627
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4028961.cif
178468	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/89.	4028961.cif
99157	2014-01-30	cif/ Adding structures of 4028961 via cif-deposit CGI script.	4028961.cif