Crystallography Open Database

Information card for entry 1555598

Preview

Coordinates	1555598.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H20 N2 O1.76
Calculated formula	C19 H20 N2 O1.76
SMILES	[C@H]1(C=C[C@@H]2C[C@H]3c4n(C)c5ccccc5c4C[C@H](N13)C2=O)C.O.O
Title of publication	Total Synthesis of Macrocarpines D and E via an Enolate-Driven Copper-Mediated Cross-Coupling Process: Replacement of Catalytic Palladium with Copper Iodide.
Authors of publication	Rahman, M. Toufiqur; Deschamps, Jeffrey R.; Imler, Gregory H.; Schwabacher, Alan W.; Cook, James M.
Journal of publication	Organic letters
Year of publication	2016
Journal volume	18
Journal issue	17
Pages of publication	4174 - 4177
a	24.3768 ± 0.0013 Å
b	24.3768 ± 0.0013 Å
c	7.2197 ± 0.0005 Å
α	90°
β	90°
γ	120°
Cell volume	3715.4 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	146
Hermann-Mauguin space group symbol	R 3 :H
Hall space group symbol	R 3
Residual factor for all reflections	0.1244
Residual factor for significantly intense reflections	0.1219
Weighted residual factors for significantly intense reflections	0.3453
Weighted residual factors for all reflections included in the refinement	0.351
Goodness-of-fit parameter for all reflections included in the refinement	1.776
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238929 (current)	2019-11-24	cif/ Adding structures of 1555598 via cif-deposit CGI script.	1555598.cif