Crystallography Open Database

Information card for entry 7157641

Preview

Coordinates	7157641.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H12 Br N3
Calculated formula	C16 H12 Br N3
Title of publication	Copper-catalysed <i>N</i>-arylation of 5-aminopyrazoles: a simple route to pyrazolo[3,4-<i>b</i>]indoles.
Authors of publication	Chatterjee, Arpita; Murmu, Chudamani; Peruncheralathan, S.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	33
Pages of publication	6571 - 6581
a	7.1264 ± 0.001 Å
b	19.867 ± 0.0019 Å
c	19.419 ± 0.003 Å
α	90°
β	94.326 ± 0.014°
γ	90°
Cell volume	2741.5 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1888
Residual factor for significantly intense reflections	0.0994
Weighted residual factors for significantly intense reflections	0.2041
Weighted residual factors for all reflections included in the refinement	0.2384
Goodness-of-fit parameter for all reflections included in the refinement	1.127
Diffraction radiation probe	x-ray
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
256168 (current)	2020-09-06	cif/ Updating files of 7157641 Original log message: Adding full bibliography for 7157641.cif.	7157641.cif
254854	2020-08-06	cif/ Adding structures of 7157641 via cif-deposit CGI script.	7157641.cif