Crystallography Open Database

Information card for entry 2242752

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Structure parameters

Chemical name	2,4,6,11-Tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.0^3.8^]undecane
Formula	C32 H26 F4 N2 O
Calculated formula	C32 H26 F4 N2 O
SMILES	Fc1ccc([C@H]2N[C@@H](c3ccc(F)cc3)[C@H]3[C@@H](N4[C@@H]([C@@H]2C3OC4)c2ccc(F)cc2)c2ccc(F)cc2)cc1
Title of publication	Crystal structure and Hirshfeld surface analysis of 2,4,6,11-tetrakis(4-fluorophenyl)-9-oxa-1,5-diazatricyclo[5.3.1.0^3.8^]undecane
Authors of publication	Vengatesh, G.; Sundaravadivelu, M.; Swinton Darious, Robert
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	12
Pages of publication	1867 - 1871
a	13.5712 ± 0.0008 Å
b	9.5161 ± 0.0006 Å
c	20.1543 ± 0.0013 Å
α	90°
β	99.357 ± 0.002°
γ	90°
Cell volume	2568.2 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 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	0.0624
Residual factor for significantly intense reflections	0.0424
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1167
Goodness-of-fit parameter for all reflections included in the refinement	1.076
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2242752.cif 2242752.hkl
212138	2018-11-23	cif/ hkl/ Adding structures of 2242752 via cif-deposit CGI script.	2242752.cif 2242752.hkl