Crystallography Open Database

Information card for entry 2242876

Preview

Structure parameters

Chemical name	9-Bromo-2,5-dimethyl-11,12-dihydro-5<i>H</i>-5,11-methanobenzo[<i>g</i>][1,2,4]triazolo[1,5-<i>c</i>][1,3,5]oxadiazocine
Formula	C13 H13 Br N4 O
Calculated formula	C13 H13 Br N4 O
SMILES	Brc1cc2c(O[C@@]3(n4nc(nc4N[C@H]2C3)C)C)cc1.Brc1cc2c(O[C@]3(n4nc(nc4N[C@@H]2C3)C)C)cc1
Title of publication	Crystal structure and Hirshfeld surface analysis of two 5,11-methanobenzo[<i>g</i>][1,2,4]triazolo[1,5-<i>c</i>][1,3,5]oxadiazocine derivatives
Authors of publication	Gumus, Mustafa Kemal; Kansiz, Sevgi; Yuksektepe Ataol, Cigdem; Dege, Necmi; Fritsky, Igor O.
Journal of publication	Acta Crystallographica Section E
Year of publication	2019
Journal volume	75
Journal issue	4
Pages of publication	492 - 498
a	6.1446 ± 0.0006 Å
b	9.7407 ± 0.0008 Å
c	11.6801 ± 0.0011 Å
α	109.657 ± 0.007°
β	92.325 ± 0.008°
γ	91.664 ± 0.007°
Cell volume	657.13 ± 0.11 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1014
Residual factor for significantly intense reflections	0.045
Weighted residual factors for significantly intense reflections	0.0968
Weighted residual factors for all reflections included in the refinement	0.115
Goodness-of-fit parameter for all reflections included in the refinement	0.98
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
214377 (current)	2019-03-27	cif/ hkl/ Adding structures of 2242876, 2242877 via cif-deposit CGI script.	2242876.cif 2242876.hkl