Crystallography Open Database

Information card for entry 7158987

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Coordinates	7158987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 Br F2 N2
Calculated formula	C14 H9 Br F2 N2
SMILES	Brc1c(Cn2cnc3c2cc(F)c(F)c3)cccc1
Title of publication	Synthesis of imidazo[1,2-a]benzoazepines by alkyne-carbonyl-metathesis
Authors of publication	Sobhani, Maryam; Figueira de Abreu, Rúben Manuel; Villinger, Alexander; Ehlers, Peter; Langer, Peter
Journal of publication	Organic & Biomolecular Chemistry
Year of publication	2022
a	4.462 Å
b	19.539 Å
c	27.233 Å
α	90°
β	93.35°
γ	90°
Cell volume	2370.2 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	5
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	0.0841
Residual factor for significantly intense reflections	0.0458
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0891
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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