Crystallography Open Database

Information card for entry 1507470

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Structure parameters

Formula	C52 H48 O6
Calculated formula	C52 H48 O6
SMILES	OC(c1ccccc1)(c1ccccc1)c1cc2ccccc2c(c1O)c1c2ccccc2cc(c1O)C(O)(c1ccccc1)c1ccccc1.OC(C)C.OC(C)C
Title of publication	Catalytic Asymmetric Oxidative Couplings of 2-Naphthols by TridentateN-Ketopinidene-Based Vanadyl Dicarboxylates
Authors of publication	Barhate, Nivrutti B.; Chen, Chien-Tien
Journal of publication	Organic Letters
Year of publication	2002
Journal volume	4
Journal issue	15
Pages of publication	2529
a	10.665 ± 0.0005 Å
b	11.095 ± 0.0005 Å
c	19.934 ± 0.0009 Å
α	83.635 ± 0.015°
β	78.07 ± 0.015°
γ	65.68 ± 0.02°
Cell volume	2102.1 ± 0.4 Å³
Cell temperature	295 ± 2 K
Ambient diffraction temperature	295 ± 2 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	0.1338
Residual factor for significantly intense reflections	0.0944
Weighted residual factors for all reflections	0.3007
Weighted residual factors for significantly intense reflections	0.2619
Goodness-of-fit parameter for all reflections	1.07
Goodness-of-fit parameter for significantly intense reflections	1.188
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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