Crystallography Open Database

Information card for entry 4037606

Preview

Coordinates	4037606.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	Keto Indolo quinoxaline (common name)
Chemical name	1. [1,3]dioxolo[4',5':5,6]indolo[1,2-a]quinoxalin-6-yl (4-(tert-butyl)phenyl)methanone (IUPAC name)
Formula	C27 H22 N2 O3
Calculated formula	C27 H22 N2 O3
SMILES	O1COc2c1cc1n3c4ccccc4nc(c3cc1c2)C(=O)c1ccc(cc1)C(C)(C)C
Title of publication	Diversity-oriented synthesis of ketoindoloquinoxalines and indolotriazoloquinoxalines from 1-(2-nitroaryl)-2-alkynylindoles.
Authors of publication	Samala, Srinivas; Arigela, Rajesh K.; Kant, Ruchir; Kundu, Bijoy
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	6
Pages of publication	2491 - 2500
a	7.064 ± 0.003 Å
b	12.199 ± 0.005 Å
c	13.628 ± 0.005 Å
α	71.951 ± 0.016°
β	77.552 ± 0.019°
γ	80.597 ± 0.018°
Cell volume	1084.4 ± 0.8 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0904
Residual factor for significantly intense reflections	0.065
Weighted residual factors for significantly intense reflections	0.1892
Weighted residual factors for all reflections included in the refinement	0.2097
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
243445 (current)	2019-11-26	cif/ Adding structures of 4037606 via cif-deposit CGI script.	4037606.cif