Crystallography Open Database

Information card for entry 4112362

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Structure parameters

Formula	C17 H20 O
Calculated formula	C17 H20 O
SMILES	C12CCCC(CCC1)C12C(=O)c2ccccc2C1
Title of publication	1,4-Hydroxybiradical Behavior Revealed through Crystal Structure-Solid-State Reactivity Correlations
Authors of publication	Dario Braga; Shuang Chen; Heather Filson; Lucia Maini; Matthew R. Netherton; Brian O. Patrick; John R. Scheffer; Carl Scott; Wujiong Xia
Journal of publication	Journal of the American Chemical Society
Year of publication	2004
Journal volume	126
Pages of publication	3511 - 3520
a	6.8295 ± 0.0002 Å
b	19.8993 ± 0.0006 Å
c	9.9692 ± 0.0003 Å
α	90°
β	107.06 ± 0.001°
γ	90°
Cell volume	1295.22 ± 0.07 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0791
Residual factor for significantly intense reflections	0.0467
Weighted residual factors for significantly intense reflections	0.1209
Weighted residual factors for all reflections included in the refinement	0.1359
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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