Crystallography Open Database

Information card for entry 7064148

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Coordinates	7064148.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H60 N2 O10
Calculated formula	C46 H60 N2 O10
Title of publication	Synthesis of chiral cyclohexanol derived benzylamines, applications for enantiodiscrimination of optically active analytes by NMR spectroscopy
Authors of publication	Parmar, Binal B.; Abraham, Alex; Butcher, Raymond J.; Bedekar, Ashutosh
Journal of publication	New Journal of Chemistry
Year of publication	2026
a	10.9923 ± 0.0001 Å
b	10.9923 ± 0.0001 Å
c	61.8008 ± 0.0006 Å
α	90°
β	90°
γ	120°
Cell volume	6466.99 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	169
Hermann-Mauguin space group symbol	P 61
Hall space group symbol	P 61
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0559
Weighted residual factors for significantly intense reflections	0.1718
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.065
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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