Crystallography Open Database

Information card for entry 4031339

Preview

Coordinates	4031339.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H10 Br N O
Calculated formula	C12 H10 Br N O
SMILES	Brc1ccc(cc1)[C@H](O)c1cnccc1
Title of publication	Asymmetric Addition of Pyridyl Aluminum Reagents to Aldehydes Catalyzed by a Titanium(IV) Catalytic System of (R)-H8-BINOLate.
Authors of publication	Zhang, Lijun; Tu, Bing; Ge, Min; Li, Yimei; Chen, Liangyu; Wang, Wei; Zhou, Shuangliu
Journal of publication	The Journal of organic chemistry
Year of publication	2015
Journal volume	80
Journal issue	16
Pages of publication	8307 - 8313
a	5.839 ± 0.0011 Å
b	7.548 ± 0.0014 Å
c	24.921 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	1098.3 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.0614
Residual factor for significantly intense reflections	0.0404
Weighted residual factors for significantly intense reflections	0.0999
Weighted residual factors for all reflections included in the refinement	0.1087
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	4031339.cif
154702	2015-09-06	cif/ Updating files of 4031339 Original log message: Adding full bibliography for 4031339.cif.	4031339.cif
153306	2015-08-09	cif/ Adding structures of 4031339 via cif-deposit CGI script.	4031339.cif