Crystallography Open Database

Information card for entry 1559096

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Structure parameters

Formula	C11 H15 B Br F3 N2 O2
Calculated formula	C11 H15 B Br F3 N2 O2
SMILES	Brc1c(n(nc1B1OC(C(O1)(C)C)(C)C)C)C(F)(F)F
Title of publication	Practical Synthetic Method for Functionalized 1-Methyl-3/5-(trifluoromethyl)-1H-pyrazoles
Authors of publication	Tairov, Maxim A.; Levchenko, Vitalina; Stadniy, Ivan A.; Dmytriv, Yurii V.; Dehtiarov, Serhii O.; Kibalnyi, Mykola O.; Melnyk, Anton V.; Veselovych, Stanislav Y.; Borodulin, Yurii V.; Kolotilov, Sergey V.; Ryabukhin, Sergey V.; Volochnyuk, Dmitriy M.
Journal of publication	Organic Process Research & Development
Year of publication	2020
a	20.0884 ± 0.0009 Å
b	7.2756 ± 0.0003 Å
c	20.7899 ± 0.0009 Å
α	90°
β	99.331 ± 0.003°
γ	90°
Cell volume	2998.3 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	7
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.093
Residual factor for significantly intense reflections	0.0434
Weighted residual factors for significantly intense reflections	0.0839
Weighted residual factors for all reflections included in the refinement	0.1005
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559096.cif
256473	2020-09-17	cif/ Adding structures of 1559096 via cif-deposit CGI script.	1559096.cif