Crystallography Open Database

Information card for entry 4025286

Preview

Structure parameters

Formula	C58 H59 Cl2 N4 O12
Calculated formula	C58 H59 Cl2 N4 O12
SMILES	c12c(OC)cc3Cc4cc5OCCOc6ccc(cc6)CNC(=O)CN(CC(=O)NCc6ccc(OCCO2)cc6)CC(=O)NCc2ccc(OCCOc6cc(c(cc6OC)Cc3c1)Cc4cc5OC)cc2.ClCCl
Title of publication	A New Class of C3-Symmetrical Hemicryptophane Hosts: Triamide- and Tren-hemicryptophanes
Authors of publication	Pascal Dimitrov Raytchev; Olivier Perraud; Christophe Aronica; Alexandre Martinez; Jean-Pierre Dutasta
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	2099 - 2102
a	10.997 ± 0.005 Å
b	18.282 ± 0.005 Å
c	28.996 ± 0.005 Å
α	90°
β	95.32 ± 0.005°
γ	90°
Cell volume	5804 ± 3 Å³
Cell temperature	293 K
Ambient diffraction temperature	293 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.2179
Residual factor for significantly intense reflections	0.1359
Weighted residual factors for all reflections	0.2289
Weighted residual factors for significantly intense reflections	0.1439
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.019
Diffraction radiation wavelength	0.71069 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/4025286.html