Crystallography Open Database

Information card for entry 4111578

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Structure parameters

Formula	C17 H14 N2 O2
Calculated formula	C17 H14 N2 O2
SMILES	O=C1/C(=N\Nc2cccc(OC)c2)c2c(C=C1)cccc2
Title of publication	Variable-Temperature X-ray Crystallographic and DFT Computational Study of the NH...O/N...HO Tautomeric Competition in 1-(Arylazo)-2-naphthols. Outline of a Transiton-State Hydrogen-Bond Theory
Authors of publication	Paola Gilli; Valerio Bertolasi; Loretta Pretto; Liudmil Antonov; Gastone Gilli
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	4943 - 4953
a	15.5907 ± 0.0003 Å
b	5.553 ± 0.0001 Å
c	16.4284 ± 0.0004 Å
α	90°
β	107.792 ± 0.001°
γ	90°
Cell volume	1354.27 ± 0.05 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	4
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	0.0855
Residual factor for significantly intense reflections	0.0483
Weighted residual factors for significantly intense reflections	0.115
Weighted residual factors for all reflections included in the refinement	0.1424
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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