Crystallography Open Database

Information card for entry 7061430

Preview

Coordinates	7061430.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H13 Br Cl N O2
Calculated formula	C20 H13 Br Cl N O2
SMILES	C1(=O)c2ccccc2[C@](c2c(ccc(c2)Br)O)(c2ccc(cc2)Cl)N1
Title of publication	Construction of chiral Betti base precursors containing a congested quaternary stereogenic center via chiral phosphoric acid-catalyzed arylation of isoindolinone-derived ketimines
Authors of publication	Glavač, Danijel; Gredičak, Matija
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	18
Pages of publication	8760 - 8764
a	11.3861 ± 0.0002 Å
b	11.3861 ± 0.0002 Å
c	27.035 ± 0.0004 Å
α	90°
β	90°
γ	90°
Cell volume	3504.91 ± 0.1 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	92
Hermann-Mauguin space group symbol	P 41 21 2
Hall space group symbol	P 4abw 2nw
Residual factor for all reflections	0.0401
Residual factor for significantly intense reflections	0.0371
Weighted residual factors for significantly intense reflections	0.0985
Weighted residual factors for all reflections included in the refinement	0.102
Goodness-of-fit parameter for all reflections included in the refinement	1.025
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
275805 (current)	2022-06-06	cif/ Updating files of 7061430 Original log message: Adding full bibliography for 7061430.cif.	7061430.cif
274411	2022-04-07	cif/ Adding structures of 7061430 via cif-deposit CGI script.	7061430.cif