Crystallography Open Database

Information card for entry 4038473

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Structure parameters

Formula	C21 H19 Br F6 N2 O4
Calculated formula	C21 H19 Br F6 N2 O4
SMILES	Brc1ccc(NC(C)(C)C(=O)NOCc2ccccc2)c(c1)C(=O)OC(C(F)(F)F)C(F)(F)F
Title of publication	Synthesis of Active Hexafluoroisopropyl Benzoates via Multicomponent Reaction.
Authors of publication	Liu, Yi; Wu, Ziqiao; Wang, Yankai; Zhang, Yuheng; Shao, Jie; Lu, Tao; Li, Wenhai
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	27.123 ± 0.004 Å
b	27.123 ± 0.004 Å
c	13.041 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	9594 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.1161
Residual factor for significantly intense reflections	0.055
Weighted residual factors for significantly intense reflections	0.0952
Weighted residual factors for all reflections included in the refinement	0.116
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
301828 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/03/ Each referenced PubChem compound corresponds to the full crystal structure.	4038473.cif
253065	2020-06-11	cif/ Adding structures of 4038473 via cif-deposit CGI script.	4038473.cif