Crystallography Open Database

Information card for entry 1555599

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Structure parameters

Formula	C19 H20 N2 O
Calculated formula	C19 H20 N2 O
SMILES	N12[C@H](C)C(=C)[C@@H]3C[C@H]1c1n(C)c4ccccc4c1C[C@H]2C3=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	6.8328 ± 0.0005 Å
b	11.6515 ± 0.0006 Å
c	19.2975 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1536.32 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0425
Residual factor for significantly intense reflections	0.0351
Weighted residual factors for significantly intense reflections	0.0861
Weighted residual factors for all reflections included in the refinement	0.1031
Goodness-of-fit parameter for all reflections included in the refinement	1.116
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1555599.cif
238930	2019-11-24	cif/ Adding structures of 1555599 via cif-deposit CGI script.	1555599.cif