Crystallography Open Database

Information card for entry 7159351

Preview

Coordinates	7159351.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H58 O12 S4
Calculated formula	C45.0008 H58.0018 O12.0002 S4.0002
Title of publication	Stereoselective oxidation of phenoxathiin-based thiacalix[4]arenes - stereomutation of sulfoxide groups.
Authors of publication	Broftová, N; Landovský, T; Dvořáková, H; Eigner, V.; Krupička, M; Lhoták, P
Journal of publication	Organic & biomolecular chemistry
Year of publication	2023
Journal volume	21
Journal issue	22
Pages of publication	4620 - 4630
a	15.1655 ± 0.0005 Å
b	10.6137 ± 0.0004 Å
c	30.1233 ± 0.001 Å
α	90°
β	100.943 ± 0.0017°
γ	90°
Cell volume	4760.5 ± 0.3 Å³
Cell temperature	180 K
Ambient diffraction temperature	180 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	0.0575
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for all reflections	0.1345
Weighted residual factors for significantly intense reflections	0.1269
Weighted residual factors for all reflections included in the refinement	0.1345
Goodness-of-fit parameter for all reflections included in the refinement	0.9864
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
284965 (current)	2023-07-05	cif/ Updating files of 7159351, 7159352, 7159353, 7159354, 7159355 Original log message: Adding full bibliography for 7159351--7159355.cif.	7159351.cif
283798	2023-05-16	cif/ Adding structures of 7159351, 7159352, 7159353, 7159354, 7159355 via cif-deposit CGI script.	7159351.cif