Crystallography Open Database

Information card for entry 2311115

Preview

Coordinates	2311115.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	5-(Prop-2-yn-1-yl)-5<i>H</i>-dibenzo[<i>b</i>,<i>f</i>]azepine
Formula	C17 H13 N
Calculated formula	C17 H13 N
SMILES	N1(c2c(C=Cc3c1cccc3)cccc2)CC#C
Title of publication	5-(Prop-2-yn-1-yl)-5H-dibenzo[b,f]azepine: ortho-rhom-bic polymorph.
Authors of publication	Abdoh, M. M. M.; Madan Kumar, S.; Vinay Kumar, K. S.; Manjunath, B. C.; 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 1
Pages of publication	o17
a	16.2444 ± 0.0006 Å
b	21.17 ± 0.0006 Å
c	7.2399 ± 0.0002 Å
α	90°
β	90°
γ	90°
Cell volume	2489.76 ± 0.13 Å³
Cell temperature	103 K
Ambient diffraction temperature	103 K
Number of distinct elements	3
Space group number	45
Hermann-Mauguin space group symbol	I b a 2
Hall space group symbol	I 2 -2c
Residual factor for all reflections	0.0283
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.0658
Weighted residual factors for all reflections included in the refinement	0.0674
Goodness-of-fit parameter for all reflections included in the refinement	1.088
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
245587 (current)	2019-12-25	cif/ Adding structures of 2311115 via cif-deposit CGI script.	2311115.cif