Crystallography Open Database

Information card for entry 4033658

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Structure parameters

Formula	C11 H15 F3 N2 O3
Calculated formula	C11 H15 F3 N2 O3
SMILES	FC(F)(F)c1onc(c1)[C@H](NC(=O)OC(C)(C)C)C
Title of publication	Synthesis of 5-(Fluoroalkyl)isoxazole Building Blocks by Regioselective Reactions of Functionalized Halogenoximes.
Authors of publication	Chalyk, Bohdan A.; Hrebeniuk, Kateryna V.; Fil, Yulia V.; Gavrilenko, Konstantin S.; Rozhenko, Alexander B.; Vashchenko, Bohdan V.; Borysov, Oleksandr V.; Biitseva, Angelina V.; Lebed, Pavlo S.; Bakanovych, Iulia; Moroz, Yurii S.; Grygorenko, Oleksandr O.
Journal of publication	The Journal of organic chemistry
Year of publication	2019
a	5.2476 ± 0.0009 Å
b	18.201 ± 0.002 Å
c	14.8426 ± 0.0018 Å
α	90 ± 0.2°
β	90.1 ± 0.2°
γ	90 ± 0.2°
Cell volume	1417.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.1073
Residual factor for significantly intense reflections	0.0782
Weighted residual factors for significantly intense reflections	0.2024
Weighted residual factors for all reflections included in the refinement	0.226
Goodness-of-fit parameter for all reflections included in the refinement	0.989
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.	4033658.cif
220559	2019-10-31	cif/ Adding structures of 4033658 via cif-deposit CGI script.	4033658.cif