Crystallography Open Database

Information card for entry 7155419

Preview

Coordinates	7155419.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	N-(1-methyl-1H-indol-3-yl)-2-(4-nitrophenyl)acetamide
Formula	C17 H15 N3 O3
Calculated formula	C17 H15 N3 O3
SMILES	c1c(c2ccccc2n1C)NC(=O)Cc1ccc(cc1)N(=O)=O
Title of publication	Rapid access to N-(indol-2-yl)amides and N-(indol-3-yl)amides as unexplored pharmacophores.
Authors of publication	Reekie, Tristan A.; Wilkinson, Shane M.; Law, Vivian; Hibbs, David E.; Ong, Jennifer A.; Kassiou, Michael
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
Journal volume	15
Journal issue	3
Pages of publication	576 - 580
a	4.7845 ± 0.0014 Å
b	7.017 ± 0.002 Å
c	21.72 ± 0.006 Å
α	90°
β	92.133 ± 0.004°
γ	90°
Cell volume	728.7 ± 0.4 Å³
Cell temperature	150 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.065
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0674
Weighted residual factors for all reflections included in the refinement	0.0754
Goodness-of-fit parameter for all reflections included in the refinement	1.041
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
191742 (current)	2017-02-04	cif/ Updating files of 7155419 Original log message: Adding full bibliography for 7155419.cif.	7155419.cif
189141	2016-12-15	cif/ Adding structures of 7155419 via cif-deposit CGI script.	7155419.cif