Crystallography Open Database

Information card for entry 2311165

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Structure parameters

Chemical name	5-[(4-Benzyl-1<i>H</i>-1,2,3-triazol-1-yl)methyl]-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepine
Formula	C24 H20 N4
Calculated formula	C24 H20 N4
SMILES	n1(nncc1CN1c2c(cccc2)C=Cc2c1cccc2)Cc1ccccc1
Title of publication	5-[(4-Benzyl-1H-1,2,3-triazol-1-yl)meth-yl]-5H-dibenzo[b,f]azepine.
Authors of publication	Manjunath, B. C.; Vinay Kumar, K. S.; Madan Kumar, S.; Sadashiva, M. P.; Lokanath, N. K.
Journal of publication	Acta crystallographica. Section E, Structure reports online
Year of publication	2013
Journal volume	69
Journal issue	Pt 8
Pages of publication	o1233
a	9.4394 ± 0.001 Å
b	22.206 ± 0.003 Å
c	9.433 ± 0.0009 Å
α	90°
β	107.172 ± 0.003°
γ	90°
Cell volume	1889.1 ± 0.4 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 ± 2 K
Number of distinct elements	3
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	0.0579
Residual factor for significantly intense reflections	0.0451
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1235
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301809 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure.	2311165.cif
245637	2019-12-25	cif/ Adding structures of 2311165 via cif-deposit CGI script.	2311165.cif