Crystallography Open Database

Information card for entry 1515576

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Structure parameters

Formula	C21 H22 O2
Calculated formula	C21 H22 O2
SMILES	O=C(c1ccccc1)C[C@@H]1CCC[C@H]1CC(=O)c1ccccc1.O=C(c1ccccc1)C[C@H]1CCC[C@@H]1CC(=O)c1ccccc1
Title of publication	Photocatalytic Reductive Cyclizations of Enones: Divergent Reactivity of Photogenerated Radical and Radical Anion Intermediates.
Authors of publication	Du, Juana; Espelt, Laura Ruiz; Guzei, Ilia A.; Yoon, Tehshik P.
Journal of publication	Chemical science (Royal Society of Chemistry : 2010)
Year of publication	2011
Journal volume	2
Journal issue	11
Pages of publication	2115 - 2119
a	18.0449 ± 0.0004 Å
b	16.5511 ± 0.0004 Å
c	5.3798 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	1606.75 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0292
Residual factor for significantly intense reflections	0.0285
Weighted residual factors for significantly intense reflections	0.0786
Weighted residual factors for all reflections included in the refinement	0.0797
Goodness-of-fit parameter for all reflections included in the refinement	1.029
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301776 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure.	1515576.cif
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	1515576.cif
111869	2014-04-28	cif/ Adding structures of 1515576 via cif-deposit CGI script.	1515576.cif