Crystallography Open Database

Information card for entry 2242877

Preview

Structure parameters

Chemical name	7-Methoxy-5-methyl-2-(pyridin-4-yl)-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	C18 H17 N5 O2
Calculated formula	C18 H17 N5 O2
SMILES	O1c2c(OC)cccc2[C@H]2Nc3nc(nn3[C@@]1(C2)C)c1ccncc1.O1c2c(OC)cccc2[C@@H]2Nc3nc(nn3[C@]1(C2)C)c1ccncc1
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	11.2814 ± 0.0006 Å
b	12.6299 ± 0.0006 Å
c	22.0008 ± 0.0015 Å
α	90°
β	90°
γ	90°
Cell volume	3134.7 ± 0.3 Å³
Cell temperature	296 K
Ambient diffraction temperature	296 K
Number of distinct elements	4
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.1412
Residual factor for significantly intense reflections	0.0385
Weighted residual factors for significantly intense reflections	0.0559
Weighted residual factors for all reflections included in the refinement	0.0725
Goodness-of-fit parameter for all reflections included in the refinement	0.798
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.	2242877.cif 2242877.hkl