Crystallography Open Database

Information card for entry 4031860

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Coordinates	4031860.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H14 N2 O2
Calculated formula	C15 H14 N2 O2
Title of publication	Remodeling and Enhancing Schmidt Reaction Pathways in Hexafluoroisopropanol.
Authors of publication	Motiwala, Hashim F.; Charaschanya, Manwika; Day, Victor W.; Aubé, Jeffrey
Journal of publication	The Journal of organic chemistry
Year of publication	2016
Journal volume	81
Journal issue	4
Pages of publication	1593 - 1609
a	12.8994 ± 0.0007 Å
b	10.6296 ± 0.0005 Å
c	9.552 ± 0.0005 Å
α	90°
β	99.323 ± 0.001°
γ	90°
Cell volume	1292.43 ± 0.11 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 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	0.0576
Residual factor for significantly intense reflections	0.0568
Weighted residual factors for significantly intense reflections	0.1351
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.092
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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