Crystallography Open Database

Information card for entry 7248540

Preview

Coordinates	7248540.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H42 O4 S
Calculated formula	C29 H42 O4 S
SMILES	c12Oc3c(cc(cc3S(=O)(=O)c1c(cc(c2OC)CCCC)C(C)(C)C)C(C)(C)C)CCCC
Title of publication	Reactivity of phenoxathiin-based thiacalixarenes towards C-nucleophiles
Authors of publication	Mamleev, Kamil; Čejka, Jan; Eigner, Václav; Krupička, Martin; Dvořáková, Hana; Lhoták, Pavel
Journal of publication	RSC Advances
Year of publication	2024
Journal volume	14
Journal issue	19
Pages of publication	13463 - 13473
a	10.46238 ± 0.00007 Å
b	26.51526 ± 0.00017 Å
c	9.96612 ± 0.00008 Å
α	90°
β	101.307 ± 0.0007°
γ	90°
Cell volume	2711.07 ± 0.03 Å³
Cell temperature	95 K
Ambient diffraction temperature	95 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0333
Residual factor for significantly intense reflections	0.0319
Weighted residual factors for all reflections	0.0869
Weighted residual factors for significantly intense reflections	0.0854
Weighted residual factors for all reflections included in the refinement	0.0869
Goodness-of-fit parameter for all reflections included in the refinement	0.9837
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
291362 (current)	2024-04-26	cif/ Adding structures of 7248537, 7248538, 7248539, 7248540, 7248541, 7248542, 7248543 via cif-deposit CGI script.	7248540.cif