Crystallography Open Database

Information card for entry 1546095

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Coordinates	1546095.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H49 N O4
Calculated formula	C42 H49 N O4
Title of publication	Inherently Chiral Upper-Rim-Bridged Calix[4]arenes Possessing a Seven Membered Ring.
Authors of publication	Tlustý, Martin; Slavík, Petr; Kohout, Michal; Eigner, Václav; Lhoták, Pavel
Journal of publication	Organic letters
Year of publication	2017
a	9.9619 ± 0.0004 Å
b	24.0179 ± 0.001 Å
c	15.5925 ± 0.0006 Å
α	90°
β	101.3 ± 0.0016°
γ	90°
Cell volume	3658.4 ± 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	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0384
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for all reflections	0.0896
Weighted residual factors for significantly intense reflections	0.0886
Weighted residual factors for all reflections included in the refinement	0.0896
Goodness-of-fit parameter for all reflections included in the refinement	0.8561
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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