Crystallography Open Database

Information card for entry 4122882

Preview

Coordinates	4122882.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	MGC-109
Formula	C17 H14 Cl N O4
Calculated formula	C17 H14 Cl N O4
SMILES	c1(ccc(cc1)[C@@]1(C[C@H]1OC(=O)c1ccc(cc1)N(=O)=O)C)Cl
Title of publication	Copper-Catalyzed Diastereo- and Enantioselective Desymmetrization of Cyclopropenes: Synthesis of Cyclopropylboronates.
Authors of publication	Parra, Alejandro; Amenós, Laura; Guisán-Ceinos, Manuel; López, Aurora; García Ruano, José Luis; Tortosa, Mariola
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Pages of publication	141031133923007
a	7.134 ± 0.0002 Å
b	10.6384 ± 0.0003 Å
c	21.0677 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	1598.92 ± 0.08 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0573
Residual factor for significantly intense reflections	0.0423
Weighted residual factors for significantly intense reflections	0.1202
Weighted residual factors for all reflections included in the refinement	0.138
Goodness-of-fit parameter for all reflections included in the refinement	1.018
Diffraction radiation wavelength	0.71073 Å
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179030 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/28.	4122882.cif
126152	2014-11-01	cif/ Adding structures of 4122882 via cif-deposit CGI script.	4122882.cif