Crystallography Open Database

Information card for entry 4033758

Preview

Coordinates	4033758.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H35 N O
Calculated formula	C26 H35 N O
SMILES	N12C(C3(C=C(C(=O)C(=C3)C(C)(C)C)C(C)(C)C)Cc3c2cc(cc3)C)CCC1
Title of publication	Aromatization-Driven Cascade [1,5]-Hydride Transfer/Spirocyclization Promoted by Fluorinated Alcohols.
Authors of publication	Lv, Xintong; Hu, Fangzhi; Duan, Kang; Li, Shuai-Shuai; Liu, Qing; Xiao, Jian
Journal of publication	The Journal of organic chemistry
Year of publication	2019
Journal volume	84
Journal issue	4
Pages of publication	1833 - 1844
a	17.6979 ± 0.0007 Å
b	14.683 ± 0.0005 Å
c	18.0759 ± 0.0009 Å
α	90°
β	102.211 ± 0.004°
γ	90°
Cell volume	4590.9 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0859
Residual factor for significantly intense reflections	0.0658
Weighted residual factors for significantly intense reflections	0.182
Weighted residual factors for all reflections included in the refinement	0.1988
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
222333 (current)	2019-11-04	cif/ Adding structures of 4033758 via cif-deposit CGI script.	4033758.cif