Crystallography Open Database

Information card for entry 1546316

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Structure parameters

Formula	C17 H13 F3 N2 O
Calculated formula	C17 H13 F3 N2 O
SMILES	FC(F)(F)C1=NN[C@@H]([C@H]1c1ccccc1)C(=O)c1ccccc1.FC(F)(F)C1=NN[C@H]([C@@H]1c1ccccc1)C(=O)c1ccccc1
Title of publication	One-Pot Cascade Transformations of Zinc Trifluorodiazoethylide and α,β-Unsaturated Enones: Access to Trifluoromethylated Polycyclic Pyrazolines.
Authors of publication	Qin, Shuang; Zheng, Yan; Zhang, Fa-Guang; Ma, Jun-An
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	13
Pages of publication	3406 - 3409
a	7.367 ± 0.005 Å
b	19.893 ± 0.015 Å
c	20.426 ± 0.015 Å
α	90°
β	90°
γ	90°
Cell volume	2993 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0829
Residual factor for significantly intense reflections	0.0656
Weighted residual factors for significantly intense reflections	0.1951
Weighted residual factors for all reflections included in the refinement	0.214
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1546316.cif
200747	2017-09-12	cif/ Updating files of 1546315, 1546316 Original log message: Adding full bibliography for 1546315--1546316.cif.	1546316.cif
197825	2017-06-15	cif/ Adding structures of 1546316 via cif-deposit CGI script.	1546316.cif