Crystallography Open Database

Information card for entry 4025892

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Structure parameters

Chemical name	3-(1-benzyl-1H-1,2,3-triazol-4-yl)-1-phenylprop-2-yn-1-one
Formula	C18 H13 N3 O
Calculated formula	C18 H13 N3 O
SMILES	O=C(C#Cc1nnn(c1)Cc1ccccc1)c1ccccc1
Title of publication	Reactions of Terminal Polyynes with Benzyl Azide
Authors of publication	Thanh Luu; Boris J. Medos; Erin R. Graham; Danielle M. Vallee; Robert McDonald; Michael J. Ferguson; Rik R. Tykwinski
Journal of publication	Journal of Organic Chemistry
Year of publication	2010
Journal volume	75
Pages of publication	8498 - 8507
a	7.8486 ± 0.0008 Å
b	8.8827 ± 0.0009 Å
c	12.1321 ± 0.0013 Å
α	70.6508 ± 0.0019°
β	79.5467 ± 0.0019°
γ	68.0695 ± 0.0019°
Cell volume	738.68 ± 0.13 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 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	0.0771
Residual factor for significantly intense reflections	0.0428
Weighted residual factors for significantly intense reflections	0.1029
Weighted residual factors for all reflections included in the refinement	0.1208
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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