Crystallography Open Database

Information card for entry 7152993

Preview

Coordinates	7152993.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H13 Cl3 F7 N3 O3
Calculated formula	C18 H13 Cl3 F7 N3 O3
Title of publication	Synthesis and reactivity of 5-polyfluoroalkyl-5-deazaalloxazines.
Authors of publication	Dudkin, Sergii; Iaroshenko, Viktor O.; Sosnovskikh, Vyacheslav Ya; Tolmachev, Andrey A.; Villinger, Alexander; Langer, Peter
Journal of publication	Organic & biomolecular chemistry
Year of publication	2013
Journal volume	11
Journal issue	32
Pages of publication	5351 - 5361
a	12.2256 ± 0.0008 Å
b	6.8967 ± 0.0004 Å
c	12.7724 ± 0.0008 Å
α	90°
β	95.776 ± 0.003°
γ	90°
Cell volume	1071.45 ± 0.12 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0658
Residual factor for significantly intense reflections	0.0478
Weighted residual factors for significantly intense reflections	0.1365
Weighted residual factors for all reflections included in the refinement	0.1491
Goodness-of-fit parameter for all reflections included in the refinement	1.06
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

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