Crystallography Open Database

Information card for entry 7239421

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Coordinates	7239421.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H13 Br N O
Calculated formula	C15 H12 Br N O
Title of publication	PhIO promoted synthesis of nitrile imines and nitrile oxides within a micellar core in aqueous media: a regiocontrolled approach to synthesizing densely functionalized pyrazole and isoxazoline derivatives
Authors of publication	Pal, Gargi; Paul, Sanjay; Ghosh, Partha Pratim; Das, Asish R.
Journal of publication	RSC Advances
Year of publication	2014
Journal volume	4
Journal issue	16
Pages of publication	8300
a	30.75 ± 0.03 Å
b	10.556 ± 0.009 Å
c	8.407 ± 0.007 Å
α	90°
β	104.36 ± 0.01°
γ	90°
Cell volume	2644 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.1844
Residual factor for significantly intense reflections	0.0868
Weighted residual factors for significantly intense reflections	0.2361
Weighted residual factors for all reflections included in the refinement	0.2858
Goodness-of-fit parameter for all reflections included in the refinement	1.048
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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