Crystallography Open Database

Information card for entry 7121762

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Structure parameters

Formula	C17 H13 F3 O
Calculated formula	C17 H13 F3 O
Title of publication	Divergent synthesis of CF<sub>3</sub>-substituted polycyclic skeletons based on control of activation site of acid catalysts.
Authors of publication	Yokoo, Kazuma; Mori, Keiji
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2018
Journal volume	54
Journal issue	50
Pages of publication	6927 - 6930
a	12.9659 ± 0.0017 Å
b	8.4037 ± 0.0011 Å
c	12.8931 ± 0.0017 Å
α	90°
β	113.171 ± 0.001°
γ	90°
Cell volume	1291.5 ± 0.3 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0439
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.089
Weighted residual factors for all reflections included in the refinement	0.0943
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
301860 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure.	7121762.cif
228303	2019-11-17	cif/ Updating files of 7121762 Original log message: Adding full bibliography for 7121762.cif.	7121762.cif
207987	2018-05-26	cif/ Adding structures of 7121762 via cif-deposit CGI script.	7121762.cif