Crystallography Open Database

Information card for entry 4505163

Preview

Coordinates	4505163.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	N,N'-bis(benzoyl)-(1R,2R)-diaminocyclohexane
Formula	C20 H22 N2 O2
Calculated formula	C20 H22 N2 O2
SMILES	O=C(N[C@H]1[C@H](NC(=O)c2ccccc2)CCCC1)c1ccccc1
Title of publication	Chiral Vicinal Bis(amide) Molecules: Polar/Helical Assemblies in Crystals and Second Harmonic Generation
Authors of publication	Anthony, S. Philip; Basavaiah, K.; Radhakrishnan, T. P.
Journal of publication	Crystal Growth & Design
Year of publication	2005
Journal volume	5
Journal issue	5
Pages of publication	1663
a	9.2636 ± 0.0009 Å
b	9.79 ± 0.0009 Å
c	10.7319 ± 0.001 Å
α	90°
β	115.025 ± 0.001°
γ	90°
Cell volume	881.91 ± 0.14 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.0541
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0801
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	0.928
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179586 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/51.	4505163.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4505163.cif
50189	2012-03-31	../uploads/cif-deposit/cod/cif Adding structures of 4505163, 4505164 via cif-deposit CGI script.	4505163.cif