Crystallography Open Database

Information card for entry 1557045

Preview

Coordinates	1557045.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H14 Cl N O2
Calculated formula	C17 H14 Cl N O2
SMILES	Clc1ccc([C@H](O)c2c(=O)n(c3c(c2)cccc3)C)cc1
Title of publication	Enantioselective oxygenation of exocyclic methylene groups by a manganese porphyrin catalyst with a chiral recognition site
Authors of publication	Burg, Finn; Breitenlechner, Stefan; Jandl, Christian; Bach, Thorsten
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	8
Pages of publication	2121 - 2129
a	5.3182 ± 0.0004 Å
b	10.94 ± 0.0007 Å
c	23.9705 ± 0.0016 Å
α	90°
β	90°
γ	90°
Cell volume	1394.63 ± 0.17 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.027
Residual factor for significantly intense reflections	0.0268
Weighted residual factors for significantly intense reflections	0.0737
Weighted residual factors for all reflections included in the refinement	0.0741
Goodness-of-fit parameter for all reflections included in the refinement	1.078
Diffraction radiation probe	x-ray
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
257303 (current)	2020-10-06	cif/ Updating files of 1557045 Original log message: Adding full bibliography for 1557045.cif.	1557045.cif
248873	2020-03-05	cif/ Updating files of 1557045 Original log message: Adding full bibliography for 1557045.cif.	1557045.cif
246849	2020-01-15	cif/ Adding structures of 1557045 via cif-deposit CGI script.	1557045.cif