Crystallography Open Database

Information card for entry 4038474

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Structure parameters

Formula	C18 H17 Br N2 O3
Calculated formula	C18 H17 Br N2 O3
SMILES	Brc1ccc2NC(C(=O)N(OCc3ccccc3)C(=O)c2c1)(C)C
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	8.938 ± 0.0018 Å
b	14.128 ± 0.003 Å
c	14.308 ± 0.003 Å
α	90°
β	105.68 ± 0.03°
γ	90°
Cell volume	1739.5 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1904
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.0964
Weighted residual factors for all reflections included in the refinement	0.121
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4038474.cif
253066	2020-06-11	cif/ Adding structures of 4038474 via cif-deposit CGI script.	4038474.cif