Crystallography Open Database

Information card for entry 4028700

Preview

Coordinates	4028700.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H56 N4 O2
Calculated formula	C37 H56 N4 O2
SMILES	O(N1C(CCCC1(C)C)(C)C)[C@H]([C@@H]1N(N=C(c2ccccc2)C1(C)C)c1ccccc1)CON1C(CCCC1(C)C)(C)C.O(N1C(CCCC1(C)C)(C)C)[C@@H]([C@H]1N(N=C(c2ccccc2)C1(C)C)c1ccccc1)CON1C(CCCC1(C)C)(C)C
Title of publication	Hydrazone Radical Promoted Vicinal Difunctionalization of Alkenes and Trifunctionalization of Allyls: Synthesis of Pyrazolines and Tetrahydropyridazines
Authors of publication	Xiao-Yong Duan; Xiu-Long Yang; Ran Fang; Xie-Xue Peng; Wei Yu; Bing Han
Journal of publication	Journal of Organic Chemistry
Year of publication	2013
Journal volume	78
Pages of publication	10692 - 10704
a	10.7365 ± 0.0016 Å
b	12.0629 ± 0.0018 Å
c	15.643 ± 0.002 Å
α	71.062 ± 0.002°
β	84.577 ± 0.002°
γ	67.378 ± 0.002°
Cell volume	1767.8 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0668
Residual factor for significantly intense reflections	0.0472
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.1737
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
178466 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/87.	4028700.cif
178089	2016-03-10	cif/4 Fixing Z values and formulae	4028700.cif
94936	2014-01-28	cif/ Adding structures of 4028700 via cif-deposit CGI script.	4028700.cif