Crystallography Open Database

Information card for entry 7158041

Preview

Coordinates	7158041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H9 Br O2
Calculated formula	C14 H9 Br O2
SMILES	Brc1ccc([C@H]2OC(=O)c3c2cccc3)cc1
Title of publication	Enantioselective synthesis of 3-aryl-phthalides through a nickel-catalyzed stereoconvergent cross-coupling reaction.
Authors of publication	Xu, Si-Yu; Zhang, Rui; Zhang, Shu-Sheng; Feng, Chen-Guo
Journal of publication	Organic & biomolecular chemistry
Year of publication	2021
Journal volume	19
Journal issue	20
Pages of publication	4492 - 4496
a	6.2023 ± 0.0013 Å
b	11.202 ± 0.002 Å
c	16.755 ± 0.004 Å
α	90°
β	90°
γ	90°
Cell volume	1164.1 ± 0.4 Å³
Cell temperature	301 ± 2 K
Ambient diffraction temperature	301 ± 2 K
Number of distinct elements	4
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	0.1044
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0676
Weighted residual factors for all reflections included in the refinement	0.0845
Goodness-of-fit parameter for all reflections included in the refinement	0.987
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
266167 (current)	2021-06-05	cif/ Updating files of 7158041 Original log message: Adding full bibliography for 7158041.cif.	7158041.cif
264569	2021-04-27	cif/ Adding structures of 7158041 via cif-deposit CGI script.	7158041.cif