Crystallography Open Database

Information card for entry 1555334

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Structure parameters

Formula	C34 H20 F4 N2 O4
Calculated formula	C34 H20 F4 N2 O4
SMILES	Fc1c(N2C(=O)[C@H]3[C@@H](C2=O)[C@@H]2c4c([C@H]3C=C2)c2c(cc4)[C@@H]3C=C[C@H]2[C@@H]2[C@H]3C(=O)N(C2=O)c2c(F)cccc2F)c(F)ccc1.Fc1c(N2C(=O)[C@@H]3[C@H](C2=O)[C@H]2c4c([C@@H]3C=C2)c2c(cc4)[C@H]3C=C[C@@H]2[C@H]2[C@@H]3C(=O)N(C2=O)c2c(F)cccc2F)c(F)ccc1
Title of publication	Lewis Acid Assisted Diels-Alder Reaction with Regio- and Stereoselectivity: Anti-1,4-Adducts with Rigid Scaffolds and Their Application in Explosives Sensing.
Authors of publication	Chen, Qi; Chen, Hao; Meng, Xiao; Ma, Yuguo
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	20
Pages of publication	5016 - 5019
a	17.755 ± 0.005 Å
b	9.629 ± 0.003 Å
c	15.724 ± 0.006 Å
α	90°
β	99.347 ± 0.006°
γ	90°
Cell volume	2652.5 ± 1.5 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1134
Weighted residual factors for all reflections included in the refinement	0.118
Goodness-of-fit parameter for all reflections included in the refinement	1.105
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.	1555334.cif
238502	2019-11-24	cif/ Adding structures of 1555334 via cif-deposit CGI script.	1555334.cif