Crystallography Open Database

Information card for entry 1554833

Preview

Coordinates	1554833.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(Z)-N-(1-(1H-benzo[d]imidazol-1-yl)-2,2-dimethylpropylidene)aniline
Formula	C21 H25 N3
Calculated formula	C21 H25 N3
SMILES	N(=C(\n1cnc2ccccc12)C(C)(C)C)\c1c(cc(cc1C)C)C
Title of publication	Base-stabilized nitrilium ions as convenient imine synthons.
Authors of publication	van Dijk, Tom; Bakker, Martijn S.; Holtrop, Flip; Nieger, Martin; Slootweg, J. Chris; Lammertsma, Koop
Journal of publication	Organic letters
Year of publication	2015
Journal volume	17
Journal issue	6
Pages of publication	1461 - 1464
a	8.61 ± 0.001 Å
b	9.179 ± 0.001 Å
c	11.835 ± 0.001 Å
α	93.38 ± 0.01°
β	95.73 ± 0.01°
γ	105.2 ± 0.01°
Cell volume	894.57 ± 0.17 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1082
Residual factor for significantly intense reflections	0.0878
Weighted residual factors for significantly intense reflections	0.2187
Weighted residual factors for all reflections included in the refinement	0.237
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
238143 (current)	2019-11-24	cif/ Adding structures of 1554830, 1554831, 1554832, 1554833, 1554834, 1554835 via cif-deposit CGI script.	1554833.cif