Crystallography Open Database

Information card for entry 4112306

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Structure parameters

Formula	C18 H10 S
Calculated formula	C18 H10 S
SMILES	S1c2c3c4c(ccc5c4c1ccc5)ccc3ccc2
Title of publication	Elaboration of Diaryl Ketones into Naphthalenes Fused on Two or Four Sides: A Naphthoannulation Procedure
Authors of publication	Patrick M. Donovan; Lawrence T. Scott
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	3108 - 3112
a	4.6014 ± 0.0004 Å
b	15.5555 ± 0.0013 Å
c	16.5551 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	1184.97 ± 0.17 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	3
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0958
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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