Crystallography Open Database

Information card for entry 1550701

Preview

Coordinates	1550701.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H19 Br N2 O3
Calculated formula	C22 H19 Br N2 O3
SMILES	Brc1ccc([C@H]2[C@]3(C(=O)N(N=C3C)c3ccccc3)CC(=C2C(=O)O)C)cc1
Title of publication	Proline Bulky Substituents Consecutively Act as Steric Hindrances and Directing Groups in a Michael/Conia-Ene Cascade Reaction under Synergistic Catalysis
Authors of publication	Putatunda, Salil; Alegre-Requena, Juan V; Meazza, Marta; Franc, Michael; Rohalova, Dominika; Vemuri, Pooja Y.; Císařová, Ivana; Herrera, Raquel P.; Rios, Ramon; Vesely, Jan
Journal of publication	Chemical Science
Year of publication	2019
a	9.6491 ± 0.0007 Å
b	12.1125 ± 0.0009 Å
c	9.7759 ± 0.0006 Å
α	90°
β	117.882 ± 0.002°
γ	90°
Cell volume	1009.92 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 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	0.0354
Residual factor for significantly intense reflections	0.0289
Weighted residual factors for significantly intense reflections	0.0629
Weighted residual factors for all reflections included in the refinement	0.065
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
213944 (current)	2019-03-05	cif/ Adding structures of 1550701, 1550702 via cif-deposit CGI script.	1550701.cif