Crystallography Open Database

Information card for entry 1546717

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Structure parameters

Chemical name	Dibenzyl({1-[(4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-4-yl}methyl)amine
Formula	C28 H29 N5 O
Calculated formula	C28 H29 N5 O
SMILES	N(Cc1ccccc1)(Cc1nnn(c1)CC1(N=C(OC1)c1ccccc1)C)Cc1ccccc1
Title of publication	Dibenzyl({1-[(4-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl)methyl]-1<i>H</i>-1,2,3-triazol-4-yl}methyl)amine
Authors of publication	Boukhssas, Salaheddine; Aouine, Younas; Faraj, Hassane; Alami, Anouar; El Hallaoui, Abdelilah; Zouihri, Hafid
Journal of publication	IUCrData
Year of publication	2017
Journal volume	2
Journal issue	6
Pages of publication	x170860
a	9.894 ± 0.0003 Å
b	10.1125 ± 0.0002 Å
c	24.8655 ± 0.0007 Å
α	90°
β	95.096 ± 0.001°
γ	90°
Cell volume	2478.04 ± 0.11 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	0.0439
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for significantly intense reflections	0.0979
Weighted residual factors for all reflections included in the refinement	0.1016
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
199313 (current)	2017-07-25	cif/ hkl/ Adding structures of 1546717 via cif-deposit CGI script.	1546717.cif 1546717.hkl