Crystallography Open Database

Information card for entry 4032780

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Structure parameters

Formula	C18 H19 F3 N2 O6
Calculated formula	C18 H19 F3 N2 O6
SMILES	FC(F)(F)[C@@]1(N(Cc2ccccc2)C(=O)[C@H](OC(=O)C)[C@H]1OC(=O)C)NC(=O)C
Title of publication	Diastereoselective Ritter-like Reaction on Cyclic Trifluoromethylated N,O-Acetals Derived from l-Tartaric Acid.
Authors of publication	Ben Jamaa, Abdelkhalek; Grellepois, Fabienne
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	19
Pages of publication	10360 - 10375
a	9.0437 ± 0.0002 Å
b	13.1451 ± 0.0003 Å
c	15.6669 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1862.49 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0299
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for significantly intense reflections	0.064
Weighted residual factors for all reflections included in the refinement	0.0656
Goodness-of-fit parameter for all reflections included in the refinement	0.958
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
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.	4032780.cif
202688	2017-11-07	cif/ Updating files of 4032778, 4032779, 4032780 Original log message: Adding full bibliography for 4032778--4032780.cif.	4032780.cif
200406	2017-09-10	cif/ Adding structures of 4032778, 4032779, 4032780 via cif-deposit CGI script.	4032780.cif