Crystallography Open Database

Information card for entry 1554872

Preview

Coordinates	1554872.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H29 N3 O4
Calculated formula	C28 H29 N3 O4
SMILES	O(c1ccc([C@@H]2N[C@@H]([C@H]([C@@H]2C(=O)N2CCc3c2nccc3)c2c(cccc2)C)C(=O)OC)cc1)C
Title of publication	A AgOAc/quinine-derived aminophosphine complex as an efficient catalyst for diastereo- and enantioselective 1,3-dipolar cycloaddition of α,β-unsaturated 7-azaindoline amides and azomethine ylides
Authors of publication	Zhang, Yan-Ping; You, Yong; Zhao, Jian-Qiang; Zhou, Xiao-Jian; Zhang, Xiao-Mei; Xu, Xiao-Ying; Yuan, Wei-Cheng
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	11
Pages of publication	1879
a	7.807 ± 0.0003 Å
b	15.9924 ± 0.0005 Å
c	10.5193 ± 0.0004 Å
α	90°
β	109.003 ± 0.004°
γ	90°
Cell volume	1241.79 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0442
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.1007
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation probe	x-ray
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
238168 (current)	2019-11-24	cif/ Adding structures of 1554872 via cif-deposit CGI script.	1554872.cif