Crystallography Open Database

Information card for entry 4022545

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Structure parameters

Formula	C40 H34 O8
Calculated formula	C40 H34 O8
SMILES	O(c1c(cc(OC)c2cc(OC)c3ccc4c(OC)c(OC)c5ccc6c(OC)cc7c(OC)ccc(OC)c7c6c5c4c3c12)C#C)C
Title of publication	Functionalizations of [6]- and [7]Helicenes at Their Most Sterically Hindered Positions
Authors of publication	Kamil Paruch; Libor Vyklický; David Zhigang Wang; Thomas J. Katz; Christopher Incarvito; Lev Zakharov; Arnold L. Rheingold
Journal of publication	Journal of Organic Chemistry
Year of publication	2003
Journal volume	68
Pages of publication	8539 - 8544
a	12.296 ± 0.0007 Å
b	14.3164 ± 0.0009 Å
c	18.0668 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	3180.4 ± 0.3 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 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	0.0477
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0714
Weighted residual factors for all reflections included in the refinement	0.0738
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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