Crystallography Open Database

Information card for entry 4028702

Preview

Coordinates	4028702.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H59 N2 O2
Calculated formula	C39 H58 N4 O2
SMILES	O(N1C(CCCC1(C)C)(C)C)C[C@@H]1[C@@H](C[C@]2(C(=NN(c3ccccc3)[C@@H]12)c1ccccc1)C)CON1C(CCCC1(C)C)(C)C.O(N1C(CCCC1(C)C)(C)C)C[C@H]1[C@H](C[C@@]2(C(=NN(c3ccccc3)[C@H]12)c1ccccc1)C)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	8.1683 ± 0.0002 Å
b	29.6471 ± 0.0007 Å
c	15.348 ± 0.0004 Å
α	90°
β	102.95 ± 0.002°
γ	90°
Cell volume	3622.24 ± 0.16 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0644
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1606
Weighted residual factors for all reflections included in the refinement	0.1691
Goodness-of-fit parameter for all reflections included in the refinement	1.07
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
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.	4028702.cif
94939	2014-01-28	cif/ Adding structures of 4028702 via cif-deposit CGI script.	4028702.cif