Crystallography Open Database

Information card for entry 1555332

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Structure parameters

Formula	C24 H15 F2 N O2
Calculated formula	C24 H15 F2 N O2
SMILES	Fc1c(N2C(=O)[C@H]3[C@@H]4c5c6ccccc6ccc5[C@H]([C@H]3C2=O)C=C4)c(F)ccc1.Fc1c(N2C(=O)[C@@H]3[C@H]4c5c6ccccc6ccc5[C@@H]([C@@H]3C2=O)C=C4)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	8.126 ± 0.003 Å
b	9.511 ± 0.003 Å
c	12.21 ± 0.004 Å
α	84.646 ± 0.013°
β	78.696 ± 0.012°
γ	74.768 ± 0.01°
Cell volume	892 ± 0.5 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.048
Weighted residual factors for significantly intense reflections	0.1232
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.107
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.	1555332.cif
238498	2019-11-24	cif/ Adding structures of 1555332 via cif-deposit CGI script.	1555332.cif