Crystallography Open Database

Information card for entry 1544536

Preview

Coordinates	1544536.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H18 Br N O3
Calculated formula	C24 H18 Br N O3
SMILES	Brc1cccc2N(C(=O)[C@@]3(OC(=O)C[C@@H]3c3ccccc3)c12)Cc1ccccc1
Title of publication	N-Heterocyclic carbene-catalyzed oxidative [3 + 2] annulation of dioxindoles and enals: cross coupling of homoenolate and enolate.
Authors of publication	Chen, Xiang-Yu; Chen, Kun-Quan; Sun, De-Qun; Ye, Song
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	3
Pages of publication	1936 - 1941
a	8.8078 ± 0.0018 Å
b	9.5713 ± 0.0019 Å
c	23.675 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1995.9 ± 0.7 Å³
Cell temperature	173.15 K
Ambient diffraction temperature	173.15 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0304
Residual factor for significantly intense reflections	0.029
Weighted residual factors for significantly intense reflections	0.0664
Weighted residual factors for all reflections included in the refinement	0.0671
Goodness-of-fit parameter for all reflections included in the refinement	1.094
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
196372 (current)	2017-05-06	cif/ Updating files of 1544536 Original log message: Adding full bibliography for 1544536.cif.	1544536.cif
193753	2017-03-05	cif/ Updating files of 1544536 Original log message: Adding full bibliography for 1544536.cif.	1544536.cif
188362	2016-11-10	cif/ Adding structures of 1544536 via cif-deposit CGI script.	1544536.cif