Crystallography Open Database

Information card for entry 1540581

Preview

Structure parameters

Formula	C23 H34 N2 O
Calculated formula	C23 H34 N2 O
SMILES	N1=C(C[C@H]2CCC[C@H](ON3C(CCCC3(C)C)(C)C)[C@@H]12)c1ccccc1.N1=C(C[C@@H]2CCC[C@@H](ON3C(CCCC3(C)C)(C)C)[C@H]12)c1ccccc1
Title of publication	Dichotomous mechanistic behavior in Narasaka–Heck cyclizations: electron rich Pd-catalysts generate iminyl radicals
Authors of publication	Race, Nicholas J.; Faulkner, Adele; Shaw, Megan H.; Bower, John F.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	2
Pages of publication	1508
a	6.1983 ± 0.0001 Å
b	9.7636 ± 0.0003 Å
c	17.0724 ± 0.0004 Å
α	75.866 ± 0.002°
β	84.107 ± 0.001°
γ	87.755 ± 0.001°
Cell volume	996.5 ± 0.04 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0429
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0941
Weighted residual factors for all reflections included in the refinement	0.0985
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301779 (current)	2025-08-18	Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure.	1540581.cif
175894	2016-02-04	cif/ Updating files of 1540581 Original log message: Adding full bibliography for 1540581.cif.	1540581.cif
170640	2015-12-02	cif/ Adding structures of 1540581 via cif-deposit CGI script.	1540581.cif