Crystallography Open Database

Information card for entry 1543780

Preview

Coordinates	1543780.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-(4-methoxy-2,3-dimethylphenyl)-1H-benzo[d]imidazole, Water
Formula	C16 H17 N2 O1.5
Calculated formula	C16 H17 N2 O1.5
SMILES	O.c1cccc2c1nc(c1c(c(c(OC)cc1)C)C)[nH]2
Title of publication	Accessing Benzimidazoles via a Ring Distortion Strategy: An Oxone Mediated Tandem Reaction of 2-Aminobenzylamines.
Authors of publication	Hati, Santanu; Kumar Dutta, Pratip; Dutta, Sanjay; Munshi, Parthapratim; Sen, Subhabrata
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	13
Pages of publication	3090 - 3093
a	12.441 ± 0.004 Å
b	8.216 ± 0.002 Å
c	26.04 ± 0.007 Å
α	90°
β	93.756 ± 0.009°
γ	90°
Cell volume	2656 ± 1.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0576
Weighted residual factors for significantly intense reflections	0.1189
Weighted residual factors for all reflections included in the refinement	0.1357
Goodness-of-fit parameter for all reflections included in the refinement	1.081
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
194547 (current)	2017-03-27	cif/1 Fixing some wrong Z values and formulae	1543780.cif
184870	2016-08-05	cif/ Adding structures of 1543780 via cif-deposit CGI script.	1543780.cif