Crystallography Open Database

Information card for entry 7158053

Preview

Coordinates	7158053.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H16 N2 O2
Calculated formula	C19 H16 N2 O2
SMILES	O=C1N(C(=O)[C@H](C1)c1c(c2[nH]c3c(c2)cccc3)cccc1)C
Title of publication	Switchable regioselective hydroalkylation of 2-arylindoles with maleimides.
Authors of publication	Nipate, Dhananjay S.; Shinde, Vikki N.; Rangan, Krishnan; Kumar, Anil
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	22
Pages of publication	4910 - 4921
a	12.4146 ± 0.0006 Å
b	9.1711 ± 0.0005 Å
c	13.5882 ± 0.0008 Å
α	90°
β	105.086 ± 0.005°
γ	90°
Cell volume	1493.77 ± 0.14 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0903
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.2693
Weighted residual factors for all reflections included in the refinement	0.2721
Goodness-of-fit parameter for all reflections included in the refinement	1.094
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
267233 (current)	2021-07-05	cif/ Updating files of 7158053 Original log message: Adding full bibliography for 7158053.cif.	7158053.cif
264849	2021-05-05	cif/ Adding structures of 7158053 via cif-deposit CGI script.	7158053.cif