Crystallography Open Database

Information card for entry 1551492

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Structure parameters

Formula	C32 H22 F3 N O3
Calculated formula	C32 H22 F3 N O3
SMILES	FC(F)(F)[C@@]12O[C@]3(c4c5ccccc5ccc4Oc4c3c(O1)ccc4)c1c3c(cccc3)ccc1N2CCC.FC(F)(F)[C@]12O[C@@]3(c4c5ccccc5ccc4Oc4c3c(O1)ccc4)c1c3c(cccc3)ccc1N2CCC
Title of publication	Stereochemical significance of O to N atom interchanges within cationic helicenes: experimental and computational evidence of near racemization to remarkable enantiospecificity
Authors of publication	Labrador, Geraldine M.; Besnard, Céline; Bürgi, Thomas; Poblador-Bahamonde, Amalia I.; Bosson, Johann; Lacour, Jérôme
Journal of publication	Chemical Science
Year of publication	2019
a	8.96089 ± 0.00013 Å
b	35.7856 ± 0.0006 Å
c	14.92847 ± 0.00019 Å
α	90°
β	90°
γ	90°
Cell volume	4787.12 ± 0.12 Å³
Cell temperature	179.95 ± 0.1 K
Ambient diffraction temperature	179.95 ± 0.1 K
Number of distinct elements	5
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0415
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0938
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1551492.cif
216085	2019-06-19	cif/ Adding structures of 1551492, 1551493 via cif-deposit CGI script.	1551492.cif