Crystallography Open Database

Information card for entry 1555314

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Structure parameters

Formula	C20 H18 F3 N3 O5
Calculated formula	C20 H18 F3 N3 O5
SMILES	Fc1cc(O[C@@H]2[C@@H](N=N#N)[C@H](OC)O[C@H]3[C@H]2O[C@@H](OC3)c2ccccc2)c(F)c(F)c1
Title of publication	Nucleophilic Aromatic Substitution (SNAr) as an Approach to Challenging Carbohydrate-Aryl Ethers.
Authors of publication	Henderson, Alexander S.; Medina, Sandra; Bower, John F.; Galan, M. Carmen
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	19
Pages of publication	4846 - 4849
a	8.1216 ± 0.0007 Å
b	11.5944 ± 0.001 Å
c	21.1982 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	1996.1 ± 0.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0555
Residual factor for significantly intense reflections	0.0368
Weighted residual factors for significantly intense reflections	0.0712
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.044
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
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.	1555314.cif
238464	2019-11-24	cif/ Adding structures of 1555314 via cif-deposit CGI script.	1555314.cif