Crystallography Open Database

Information card for entry 1542911

Preview

Coordinates	1542911.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H17 N O7
Calculated formula	C21 H17 N O7
SMILES	C1(=C(C(=O)c2ccccc2C1=O)O)[C@@H](c1ccccc1)[C@H](COC(=O)C)N(=O)=O
Title of publication	Removing the superfluous: a supported squaramide catalyst with a minimalistic linker applied to the enantioselective flow synthesis of pyranonaphthoquinones
Authors of publication	Osorio-Planes, Laura; Rodríguez-Escrich, Carles; Pericàs, Miquel A.
Journal of publication	Catal. Sci. Technol.
Year of publication	2016
Journal volume	6
Journal issue	13
Pages of publication	4686
a	8.914 ± 0.0008 Å
b	10.559 ± 0.0007 Å
c	10.6874 ± 0.0007 Å
α	82.779 ± 0.006°
β	72.066 ± 0.007°
γ	70.261 ± 0.007°
Cell volume	900.55 ± 0.13 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0522
Weighted residual factors for significantly intense reflections	0.1289
Weighted residual factors for all reflections included in the refinement	0.1363
Goodness-of-fit parameter for all reflections included in the refinement	1.004
Diffraction radiation wavelength	0.7107 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
185082 (current)	2016-08-07	cif/ Updating files of 1542911 Original log message: Adding full bibliography for 1542911.cif.	1542911.cif
178853	2016-03-22	cif/ Adding structures of 1542911 via cif-deposit CGI script.	1542911.cif