Crystallography Open Database

Information card for entry 4037494

Preview

Coordinates	4037494.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H19 N3 O3
Calculated formula	C26 H19 N3 O3
SMILES	O(C(=O)c1ccc2n(c3c4c(cccc4NC(=O)c4ncccc4)ccc3)ccc2c1)C
Title of publication	Copper(II)-Mediated Chelation-Assisted Regioselective N-Naphthylation of Indoles, Pyrazoles and Pyrrole through Dehydrogenative Cross-Coupling.
Authors of publication	Pradhan, Sourav; De, Pinaki Bhusan; Punniyamurthy, Tharmalingam
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	9
Pages of publication	4883 - 4890
a	8.8838 ± 0.0006 Å
b	8.9296 ± 0.0011 Å
c	13.3506 ± 0.0008 Å
α	97.838 ± 0.007°
β	98.644 ± 0.005°
γ	91.067 ± 0.008°
Cell volume	1036.45 ± 0.16 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	0.063
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1001
Weighted residual factors for all reflections included in the refinement	0.1076
Goodness-of-fit parameter for all reflections included in the refinement	1.048
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
236248 (current)	2019-11-24	cif/ Adding structures of 4037494 via cif-deposit CGI script.	4037494.cif