Crystallography Open Database

Information card for entry 4021694

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Coordinates	4021694.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C81 H111 N9 O15 S3
Calculated formula	C81 H105 N9 O15 S3
Title of publication	Ipso-Chlorosulfonylation of Calixarenes: A Powerful Tool for the Selective Functionalization of the Large Rim
Authors of publication	David Coquière; Hélène Cadeau; Yannick Rondelez; Michel Giorgi; Olivia Reinaud
Journal of publication	Journal of Organic Chemistry
Year of publication	2006
Journal volume	71
Pages of publication	4059 - 4065
a	37.2189 ± 0.0005 Å
b	25.8102 ± 0.0004 Å
c	22.6434 ± 0.0004 Å
α	90°
β	115.247 ± 0.001°
γ	90°
Cell volume	19674.1 ± 0.5 Å³
Cell temperature	223 ± 2 K
Ambient diffraction temperature	223 ± 2 K
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	0.2169
Residual factor for significantly intense reflections	0.1199
Weighted residual factors for significantly intense reflections	0.2893
Weighted residual factors for all reflections included in the refinement	0.3551
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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