Crystallography Open Database

Information card for entry 1555333

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Structure parameters

Formula	C44 H36 F4 N2 O4 Si2
Calculated formula	C44 H36 F4 N2 O4 Si2
SMILES	C1(=O)[C@H]2[C@H]3C=C[C@@H]([C@H]2C(=O)N1c1c(F)cccc1F)c1c3c(c2[C@@H]3C=C[C@@H]([C@H]4C(=O)N(C(=O)[C@@H]34)c3c(F)cccc3F)c2c1C#C[Si](C)(C)C)C#C[Si](C)(C)C
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	6.2172 ± 0.0005 Å
b	11.8634 ± 0.001 Å
c	29.226 ± 0.002 Å
α	90°
β	94.257 ± 0.007°
γ	90°
Cell volume	2149.7 ± 0.3 Å³
Cell temperature	180 ± 0.1 K
Ambient diffraction temperature	180 ± 0.1 K
Number of distinct elements	6
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	0.1105
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1376
Weighted residual factors for all reflections included in the refinement	0.1568
Goodness-of-fit parameter for all reflections included in the refinement	1.042
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.	1555333.cif
238500	2019-11-24	cif/ Adding structures of 1555333 via cif-deposit CGI script.	1555333.cif