Crystallography Open Database

Information card for entry 4026295

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Structure parameters

Formula	C26 H20 O4
Calculated formula	C26 H20 O4
SMILES	Oc1c(cc(c2c3c(c4cc(C=O)c(O)cc4C)cccc3ccc2)c(c1)C)C=O
Title of publication	Synthesis, Conformational Stability, and Asymmetric Transformation of Atropisomeric 1,8-Bisphenolnaphthalenes
Authors of publication	Marwan W. Ghosn; Christian Wolf
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	3888 - 3897
a	11.7955 ± 0.0017 Å
b	11.7955 ± 0.0017 Å
c	28.477 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	3962.1 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	3
Space group number	78
Hermann-Mauguin space group symbol	P 43
Hall space group symbol	P 4cw
Residual factor for all reflections	0.0921
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1041
Weighted residual factors for all reflections included in the refinement	0.1144
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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.	4026295.cif
178441	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 4/02/62.	4026295.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026295.cif
38647	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026295 via cif-deposit CGI script.	4026295.cif