Crystallography Open Database

Information card for entry 1544294

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Structure parameters

Chemical name	7,9-Didodecyl-6-methyl-3<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>,9a<i>H</i>-[1,2,4]triazolo[4,3-<i>b</i>][1,2,4]triazepin-8-one
Formula	C30 H55 N5 O
Calculated formula	C30 H55 N5 O
SMILES	O=C1N(c2n(N=C(C1CCCCCCCCCCCC)C)cnn2)CCCCCCCCCCCC
Title of publication	7,9-Didodecyl-6-methyl-3<i>H</i>,7<i>H</i>,8<i>H</i>,9<i>H</i>,9a<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	10
Pages of publication	x161587
a	8.8895 ± 0.0007 Å
b	8.9652 ± 0.0007 Å
c	19.6555 ± 0.0015 Å
α	95.093 ± 0.003°
β	95.922 ± 0.003°
γ	98.563 ± 0.003°
Cell volume	1532.1 ± 0.2 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0535
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.1272
Weighted residual factors for all reflections included in the refinement	0.1348
Goodness-of-fit parameter for all reflections included in the refinement	1.058
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
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.	1544294.cif 1544294.hkl
187350	2016-10-15	cif/ hkl/ Adding structures of 1544294 via cif-deposit CGI script.	1544294.cif 1544294.hkl