Crystallography Open Database

Information card for entry 2242390

Preview

Coordinates	2242390.cif
Structure factors	2242390.hkl
Original IUCr paper	HTML

Structure parameters

Common name	6-Methoxy-9-methyl-12-(pyridin-3-yl)-8-oxa-10,11,13,15-tetraazatetracyclo\ [7.6.1.0^2,7^.0^10,14^]hexadeca-2(7),3,5,11,13-pentaene
Chemical name	7-Ethoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano-1,2,4]-triazolo[1,5-<i>c</i>][1,3,5]benzoxadiazocine
Formula	C19 H19 N5 O2
Calculated formula	C19 H19 N5 O2
SMILES	c1ccc(cn1)c1nn2c(n1)N[C@H]1C[C@]2(C)Oc2c1cccc2OCC.c1ccc(cn1)c1nn2c(n1)N[C@@H]1C[C@@]2(C)Oc2c1cccc2OCC
Title of publication	Crystal structure and Hirshfeld surface analysis of 7-ethoxy-5-methyl-2-(pyridin-3-yl)-11,12-dihydro-5,11-methano[1,2,4]triazolo[1,5-<i>c</i>][1,3,5]benzoxadiazocine
Authors of publication	Aydemir, Ercan; Kansiz, Sevgi; Gumus, Mustafa Kemal; Gorobets, Nikolay Yu.; Dege, Necmi
Journal of publication	Acta Crystallographica Section E
Year of publication	2018
Journal volume	74
Journal issue	3
Pages of publication	367 - 370
a	17.1509 ± 0.0008 Å
b	17.1509 ± 0.0008 Å
c	11.9033 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3501.4 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	82
Hermann-Mauguin space group symbol	I -4
Hall space group symbol	I -4
Residual factor for all reflections	0.0734
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.0789
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	0.899
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
206530 (current)	2018-02-21	cif/ hkl/ Adding structures of 2242390 via cif-deposit CGI script.	2242390.cif 2242390.hkl