Crystallography Open Database

Information card for entry 4025169

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Structure parameters

Formula	C43 H44 N4 O8 S4
Calculated formula	C43 H44 N4 O8 S4
Title of publication	Uncommon Regioselectivity in the Thiacalix[4]arene Series: Gross Formylation of theConeConformer
Authors of publication	Ondrej Kundrat; Hana Dvorakova; Vaclav Eigner; Pavel Lhotak
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	407 - 411
a	32.859 ± 0.003 Å
b	16.8393 ± 0.0018 Å
c	15.9699 ± 0.0017 Å
α	90°
β	102.535 ± 0.01°
γ	90°
Cell volume	8625.9 ± 1.6 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1259
Residual factor for significantly intense reflections	0.069
Weighted residual factors for all reflections	0.2248
Weighted residual factors for significantly intense reflections	0.1863
Weighted residual factors for all reflections included in the refinement	0.2103
Goodness-of-fit parameter for all reflections included in the refinement	0.9704
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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