Crystallography Open Database

Information card for entry 4021625

Preview

Coordinates	4021625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H20 O2
Calculated formula	C23 H20 O2
SMILES	C12c3c(cc(cc3CC(c3ccccc13)c1c2cccc1)OC)OC
Title of publication	Acid-Catalyzed Cyclization of Anthracenol Derivatives to Homotriptycenes
Authors of publication	Chunmei Gao; Derong Cao; Sheyang Xu; Herbert Meier
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	3071 - 3076
a	8.1942 ± 0.0006 Å
b	8.9362 ± 0.0006 Å
c	13.4442 ± 0.0009 Å
α	93.782 ± 0.001°
β	93.303 ± 0.001°
γ	116.375 ± 0.001°
Cell volume	875.88 ± 0.1 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0716
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.101
Weighted residual factors for all reflections included in the refinement	0.1156
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

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