Crystallography Open Database

Information card for entry 1543778

Preview

Structure parameters

Chemical name	(7<i>R</i>)-6-Methyl-7,9-bis(prop-2-yn-1-yl)-7<i>H</i>,8<i>H</i>,9<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
Formula	C12 H11 N5 O
Calculated formula	C12 H11 N5 O
SMILES	O=C1N(c2n(N=C(C)C1CC#C)cnn2)CC#C
Title of publication	(7<i>R</i>)-6-Methyl-7,9-bis(prop-2-yn-1-yl)-7<i>H</i>,8<i>H</i>,9<i>H</i>-1,2,4-triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
Authors of publication	El Bakri, Youness; Harmaoui, Abdallah; Sebhaoui, Jihad; Ramli, Youssef; Essassi, El Mokhtar; Mague, Joel T.
Journal of publication	IUCrData
Year of publication	2016
Journal volume	1
Journal issue	8
Pages of publication	x161245
a	7.5436 ± 0.0003 Å
b	15.6498 ± 0.0006 Å
c	10.9701 ± 0.0004 Å
α	90°
β	108.334 ± 0.001°
γ	90°
Cell volume	1229.34 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
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	0.056
Residual factor for significantly intense reflections	0.0466
Weighted residual factors for significantly intense reflections	0.1343
Weighted residual factors for all reflections included in the refinement	0.1427
Goodness-of-fit parameter for all reflections included in the refinement	1.053
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1543778.cif 1543778.hkl
184868	2016-08-05	cif/ hkl/ Adding structures of 1543778 via cif-deposit CGI script.	1543778.cif 1543778.hkl