Crystallography Open Database

Information card for entry 4026916

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Structure parameters

Formula	C13 H11 Br F3 N O4
Calculated formula	C13 H11 Br F3 N O4
SMILES	O1C(=N[C@@]([C@@H]1C(=O)OCC)(O)C(F)(F)F)c1c(cccc1)Br.O1C(=N[C@]([C@H]1C(=O)OCC)(O)C(F)(F)F)c1c(cccc1)Br
Title of publication	Diverse Trifluoromethyl Heterocycles from a Single Precursor
Authors of publication	Mark A. Honey; Raffaele Pasceri; William Lewis; Christopher J. Moody
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	1396 - 1405
a	9.2599 ± 0.0013 Å
b	9.4971 ± 0.0015 Å
c	9.9419 ± 0.0016 Å
α	70.159 ± 0.015°
β	62.394 ± 0.015°
γ	83.144 ± 0.013°
Cell volume	728 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.052
Weighted residual factors for significantly intense reflections	0.1478
Weighted residual factors for all reflections included in the refinement	0.1512
Goodness-of-fit parameter for all reflections included in the refinement	1.097
Diffraction radiation wavelength	1.54184 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.	4026916.cif
178448	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 4/02/69.	4026916.cif
80980	2013-04-12	cif/ Adding structures of 4026916 via cif-deposit CGI script.	4026916.cif