Crystallography Open Database

Information card for entry 4025716

Preview

Coordinates	4025716.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 N4 O6
Calculated formula	C36 H36 N4 O6
SMILES	O=N(=O)c1cc(C(=O)N[C@@H](c2cccc3ccccc23)C)cc(c1)N(=O)=O.O=C(N[C@@H](c1c2c(ccc1)cccc2)C)C(C)(C)C
Title of publication	A Versatile and Practical Solvating Agent for Enantioselective Recognition and NMR Analysis of Protected Amines
Authors of publication	Daniel P. Iwaniuk; Christian Wolf
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	6724 - 6727
a	9.592 ± 0.003 Å
b	17.603 ± 0.005 Å
c	19.168 ± 0.005 Å
α	90°
β	93.087 ± 0.004°
γ	90°
Cell volume	3231.8 ± 1.6 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
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	0.0785
Residual factor for significantly intense reflections	0.0482
Weighted residual factors for significantly intense reflections	0.1068
Weighted residual factors for all reflections included in the refinement	0.117
Goodness-of-fit parameter for all reflections included in the refinement	0.977
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4025716.html