Crystallography Open Database

Information card for entry 1553570

Preview

Coordinates	1553570.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C25 H23 N O3
Calculated formula	C25 H23 N O3
SMILES	O1C(=O)C(=C(Nc2ccc(cc2)C)C1)[C@@H](c1c(O)ccc(c1)C)c1ccccc1
Title of publication	Catalytic asymmetric substitution of ortho-hydroxybenzyl alcohols with tetronic acid-derived enamines: enantioselective synthesis of tetronic acid-derived diarylmethanes
Authors of publication	Xu, Meng-Meng; Wang, Hai-Qing; Wan, Ying; He, Guofeng; Yan, Jingjing; Zhang, Shu; Wang, Shu-Liang; Shi, Feng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2017
Journal volume	4
Journal issue	3
Pages of publication	358
a	8.4091 ± 0.0001 Å
b	8.4091 ± 0.0001 Å
c	29.3175 ± 0.0006 Å
α	90°
β	90°
γ	90°
Cell volume	2073.13 ± 0.05 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	76
Hermann-Mauguin space group symbol	P 41
Hall space group symbol	P 4w
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0574
Weighted residual factors for significantly intense reflections	0.1527
Weighted residual factors for all reflections included in the refinement	0.155
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
235149 (current)	2019-11-23	cif/ Adding structures of 1553570 via cif-deposit CGI script.	1553570.cif