Crystallography Open Database

Information card for entry 1546216

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Structure parameters

Formula	C12 H8 F3 N O3
Calculated formula	C12 H8 F3 N O3
SMILES	FC(F)(F)COC(=O)C1=C(N)c2ccccc2C1=O
Title of publication	Synthesis of Functionalized Indenones via Rh-Catalyzed C-H Activation Cascade Reaction.
Authors of publication	Lv, Ningning; Chen, Zhengkai; Liu, Yue; Liu, Zhanxiang; Zhang, Yuhong
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	10
Pages of publication	2588 - 2591
a	18.3137 ± 0.0012 Å
b	12.486 ± 0.0007 Å
c	4.8092 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	1099.7 ± 0.13 Å³
Cell temperature	175.3 K
Ambient diffraction temperature	175.3 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0586
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1178
Goodness-of-fit parameter for all reflections included in the refinement	1.056
Diffraction radiation wavelength	0.7107 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.	1546216.cif
197361	2017-06-05	cif/ Adding structures of 1546216 via cif-deposit CGI script.	1546216.cif