Crystallography Open Database

Information card for entry 7157561

Preview

Structure parameters

Formula	C33 H32 F2 O2
Calculated formula	C33 H32 F2 O2
SMILES	Fc1ccc(C(C(C(=O)c2ccccc2)C(=O)CC23CC4CC(C2)CC(C3)C4)c2ccc(F)cc2)cc1
Title of publication	Pyrazoles: 'one-pot' synthesis from arenes and carboxylic acids.
Authors of publication	Kim, Jung Keun; Gong, Ming; Shokova, Elvira A.; Tafeenko, Viktor A.; Kovaleva, Olga V.; Wu, Yangjie; Kovalev, Vladimir V.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	29
Pages of publication	5625 - 5638
a	19.4194 ± 0.0006 Å
b	6.3668 ± 0.0002 Å
c	42.5242 ± 0.0013 Å
α	90°
β	90°
γ	90°
Cell volume	5257.7 ± 0.3 Å³
Cell temperature	110 ± 1 K
Ambient diffraction temperature	110 K
Number of distinct elements	4
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	0.0995
Residual factor for significantly intense reflections	0.0612
Weighted residual factors for significantly intense reflections	0.1448
Weighted residual factors for all reflections included in the refinement	0.1611
Goodness-of-fit parameter for all reflections included in the refinement	0.874
Diffraction radiation wavelength	1.54186 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301861 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure.	7157561.cif
255080	2020-08-06	cif/ Updating files of 7157561, 7157562, 7157563 Original log message: Adding full bibliography for 7157561--7157563.cif.	7157561.cif
253601	2020-07-01	cif/ Adding structures of 7157561, 7157562, 7157563 via cif-deposit CGI script.	7157561.cif