Crystallography Open Database

Information card for entry 4513758

Preview

Coordinates	4513758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 F3 N O
Calculated formula	C22 H20 F3 N O
Title of publication	Iron- or Copper-Catalyzed Trifluoromethylation of Acrylamide-Tethered Alkylidenecyclopropanes: Facile Synthesis of CF3-Containing Polycyclic Benzazepine Derivatives
Authors of publication	Yu, Liu-Zhu; Xu, Qin; Tang, Xiang-Yiang; Shi, Min
Journal of publication	ACS Catalysis
Year of publication	2016
Journal volume	6
Journal issue	2
Pages of publication	526
a	19.0615 ± 0.0017 Å
b	9.325 ± 0.0008 Å
c	20.7194 ± 0.0018 Å
α	90°
β	90°
γ	90°
Cell volume	3682.8 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0611
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.121
Weighted residual factors for all reflections included in the refinement	0.1314
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
177388 (current)	2016-03-04	cif/ Updating files of 4513758 Original log message: Adding full bibliography for 4513758.cif.	4513758.cif
171797	2016-01-01	cif/ Adding structures of 4513758 via cif-deposit CGI script.	4513758.cif