Crystallography Open Database

Information card for entry 7125900

Preview

Structure parameters

Formula	C15 H15 F3 O4
Calculated formula	C15 H15 F3 O4
Title of publication	Construction of trifluoromethylated quaternary stereocenters via p-quinone methides.
Authors of publication	Terashima, Kyu; Kawasaki-Takasuka, Tomoko; Agou, Tomohiro; Kubota, Toshio; Yamazaki, Takashi
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	20
Pages of publication	3031 - 3034
a	7.3643 ± 0.0008 Å
b	8.6863 ± 0.001 Å
c	22.636 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	1448 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0747
Residual factor for significantly intense reflections	0.0569
Weighted residual factors for significantly intense reflections	0.1294
Weighted residual factors for all reflections included in the refinement	0.1461
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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.	7125900.cif
250191	2020-04-05	cif/ Updating files of 7125900, 7125901 Original log message: Adding full bibliography for 7125900--7125901.cif.	7125900.cif
247511	2020-02-04	cif/ Adding structures of 7125900, 7125901 via cif-deposit CGI script.	7125900.cif