Crystallography Open Database

Information card for entry 4026308

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Structure parameters

Formula	C24 H22 Br F3 N2 O2
Calculated formula	C24 H22 Br F3 N2 O2
SMILES	Brc1ccc(NC(=O)[C@H]2CC=C[C@@H]3[C@H]2C(=O)N(CC3)Cc2ccccc2)cc1C(F)(F)F
Title of publication	Resolution of Carboxylic Acids Using Copper(I)-Promoted Removal of Propargylic Esters under Neutral Conditions
Authors of publication	Partha Ghosh; Jeffrey Aubé
Journal of publication	Journal of Organic Chemistry
Year of publication	2011
Journal volume	76
Pages of publication	4168 - 4172
a	8.1547 ± 0.0002 Å
b	22.8614 ± 0.0004 Å
c	24.6075 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	4587.52 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
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	0.0463
Residual factor for significantly intense reflections	0.0449
Weighted residual factors for significantly intense reflections	0.1248
Weighted residual factors for all reflections included in the refinement	0.1258
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301812 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 4/02/ Each referenced PubChem compound corresponds to the full crystal structure.	4026308.cif
178442	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/63.	4026308.cif
91935	2013-12-29	cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs.	4026308.cif
38660	2012-03-05	../uploads/cif-deposit/cod/cif Adding structures of 4026308 via cif-deposit CGI script.	4026308.cif