Crystallography Open Database

Information card for entry 1553909

Preview

Coordinates	1553909.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H28 O2
Calculated formula	C26 H28 O2
SMILES	O=C1c2c(C(=O)C31[C@H](c1ccccc1)C(C)([C@H]1CC[C@@H](C[C@H]31)C)C)cccc2.O=C1c2c(C(=O)C31[C@@H](c1ccccc1)C(C)([C@@H]1CC[C@H](C[C@@H]31)C)C)cccc2
Title of publication	Facile synthesis of carbo- and heterocycles via Fe(iii)-catalyzed alkene hydrofunctionalization
Authors of publication	Qi, Jifeng; Zheng, Jing; Cui, Sunliang
Journal of publication	Organic Chemistry Frontiers
Year of publication	2018
Journal volume	5
Journal issue	2
Pages of publication	222
a	8.914 ± 0.01 Å
b	9.542 ± 0.011 Å
c	13.652 ± 0.015 Å
α	86.106 ± 0.014°
β	80.322 ± 0.012°
γ	67.976 ± 0.012°
Cell volume	1061 ± 2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1976
Residual factor for significantly intense reflections	0.1187
Weighted residual factors for significantly intense reflections	0.312
Weighted residual factors for all reflections included in the refinement	0.3561
Goodness-of-fit parameter for all reflections included in the refinement	1.049
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
236155 (current)	2019-11-24	cif/ Adding structures of 1553908, 1553909 via cif-deposit CGI script.	1553909.cif