Crystallography Open Database

Information card for entry 8107413

Preview

Coordinates	8107413.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H26 N2 O4
Calculated formula	C22 H26 N2 O4
SMILES	O=C(OC)c1ccc(N[C@H]2[C@H](Nc3ccc(cc3)C(=O)OC)CCCC2)cc1
Title of publication	Crystal structure of dimethyl 4,4′-(((1R, 2R)-cyclohexane-1,2-diyl)bis(azanediyl))dibenzoate, C22H26N2O4
Authors of publication	Pan, Ting; Shi, Da-Bin
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2023
Journal volume	238
Journal issue	2
Pages of publication	265 - 267
a	8.0196 ± 0.0002 Å
b	8.0196 ± 0.0002 Å
c	26.2366 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	1461.31 ± 0.06 Å³
Cell temperature	149.99 ± 0.1 K
Ambient diffraction temperature	149.99 ± 0.1 K
Number of distinct elements	4
Space group number	145
Hermann-Mauguin space group symbol	P 32
Hall space group symbol	P 32
Residual factor for all reflections	0.0295
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0823
Weighted residual factors for all reflections included in the refinement	0.0829
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
284521 (current)	2023-06-21	cif/ Adding structures of 8107413 via cif-deposit CGI script.	8107413.cif