Crystallography Open Database

Information card for entry 4026724

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Structure parameters

Formula	C25 H26 O
Calculated formula	C25 H26 O
SMILES	O(c1ccc([C@H]2[C@@H](CCc3c2cccc3)c2cc(ccc2C)C)cc1)C.O(c1ccc([C@@H]2[C@H](CCc3c2cccc3)c2cc(ccc2C)C)cc1)C
Title of publication	Diastereoselective Friedel-Crafts Alkylation of Hydronaphthalenes
Authors of publication	Jennifer Tsoung; Katja Krämer; Adam Zajdlik; Clemence Liébert; Mark Lautens
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	9031 - 9045
a	7.3665 ± 0.0005 Å
b	7.7794 ± 0.0005 Å
c	16.9363 ± 0.0012 Å
α	84.261 ± 0.004°
β	83.83 ± 0.004°
γ	88.158 ± 0.004°
Cell volume	959.88 ± 0.11 Å³
Cell temperature	150 ± 1 K
Ambient diffraction temperature	150 ± 1 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0919
Residual factor for significantly intense reflections	0.0557
Weighted residual factors for significantly intense reflections	0.1396
Weighted residual factors for all reflections included in the refinement	0.1689
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4026724.cif
178446	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 4/02/67.	4026724.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026724.cif
40799	2012-03-08	../uploads/cif-deposit/cod/cif Adding structures of 4026724 via cif-deposit CGI script.	4026724.cif