Crystallography Open Database

Information card for entry 7157344

Preview

Coordinates	7157344.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	5-Azaindole
Chemical name	methyl 1-benzyl-4-(1-benzyl-1H-pyrrol-2-yl)-1H-pyrrolo[3,2-c]pyridine-6-carboxylate
Formula	C27 H23 N3 O2
Calculated formula	C54 H42 N6 O4
Title of publication	Serendipitous base catalysed condensation-heteroannulation of iminoesters: a regioselective route to the synthesis of 4,6-disubstituted 5-azaindoles.
Authors of publication	Dudhe, Premansh; Venkatasubbaiah, Krishnan; Pathak, Biswarup; Chelvam, Venkatesh
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	8
Pages of publication	1582 - 1587
a	11.1329 ± 0.0004 Å
b	11.9307 ± 0.0005 Å
c	17.5044 ± 0.0007 Å
α	79.39 ± 0.003°
β	89.757 ± 0.002°
γ	77.142 ± 0.003°
Cell volume	2226.3 ± 0.16 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296.15 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	0.1432
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1757
Weighted residual factors for all reflections included in the refinement	0.2216
Goodness-of-fit parameter for all reflections included in the refinement	1.013
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
249026 (current)	2020-03-05	cif/ Updating files of 7157344 Original log message: Adding full bibliography for 7157344.cif.	7157344.cif
247885	2020-02-05	cif/ Adding structures of 7157344 via cif-deposit CGI script.	7157344.cif