Crystallography Open Database

Information card for entry 1561134

Preview

Coordinates	1561134.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H21 I N2 O3
Calculated formula	C20 H21 I N2 O3
SMILES	O=C1Nc2ccccc2[C@H](N1c1ccc(cc1)I)CC(=O)OC(C)(C)C
Title of publication	A Bifunctional Iminophosphorane Squaramide Catalyzed Enantioselective Synthesis of Hydroquinazolines via Intramolecular Aza-Michael Reaction to α,β-Unsaturated Esters
Authors of publication	su, guanglong; Thompson, Connor J.; Yamazaki, Ken; Rozsar, Daniel; Christensen, Kirsten; Hamlin, Trevor A.; Dixon, Darren
Journal of publication	Chemical Science
Year of publication	2021
a	13.465 ± 0.0001 Å
b	9.554 ± 0.0001 Å
c	15.7286 ± 0.0001 Å
α	90°
β	93.8204 ± 0.0009°
γ	90°
Cell volume	2018.9 ± 0.03 Å³
Cell temperature	150 K
Ambient diffraction temperature	150 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0748
Weighted residual factors for all reflections	0.1746
Weighted residual factors for significantly intense reflections	0.173
Weighted residual factors for all reflections included in the refinement	0.1746
Goodness-of-fit parameter for all reflections included in the refinement	1.0586
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
263151 (current)	2021-03-19	cif/ Adding structures of 1561134 via cif-deposit CGI script.	1561134.cif