Crystallography Open Database

Information card for entry 7127245

Preview

Coordinates	7127245.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H53 N O6
Calculated formula	C42.998 H52.994 N O5.999
Title of publication	Ketone transformation as a pathway to inherently chiral rigidified calix[4]arenes.
Authors of publication	Tlustý, Martin; Spálovská, Dita; Kohout, Michal; Eigner, Václav; Lhoták, Pavel
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	84
Pages of publication	12773 - 12776
a	12.9369 ± 0.0005 Å
b	17.1825 ± 0.0006 Å
c	17.9062 ± 0.0006 Å
α	90°
β	102.098 ± 0.0016°
γ	90°
Cell volume	3891.9 ± 0.2 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Ambient diffracton pressure	101 kPa
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0771
Residual factor for significantly intense reflections	0.0687
Weighted residual factors for all reflections	0.1082
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1082
Goodness-of-fit parameter for all reflections included in the refinement	1.4217
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
260696 (current)	2021-01-07	cif/ Updating files of 7127245, 7127246, 7127247, 7127248 Original log message: Adding full bibliography for 7127245--7127248.cif.	7127245.cif
256442	2020-09-16	cif/ Adding structures of 7127245, 7127246, 7127247, 7127248 via cif-deposit CGI script.	7127245.cif