Crystallography Open Database

Information card for entry 1546106

Preview

Coordinates	1546106.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	NB-078-023
Formula	C17 H27 N O3.5
Calculated formula	C17 H27 N O3.5
SMILES	O=C([O-])[C@@](c1ccccc1)([C@H]([NH3+])CCCCC)CC=C.O.O.O=C([O-])[C@](c1ccccc1)([C@@H]([NH3+])CCCCC)CC=C.O.O
Title of publication	Stereoselective Synthesis of Quaternary Pyrrolidine-2,3-diones and β-Amino Acids.
Authors of publication	Shymanska, Nataliia V.; Pierce, Joshua G.
Journal of publication	Organic letters
Year of publication	2017
Journal volume	19
Journal issue	11
Pages of publication	2961 - 2964
a	21.2016 ± 0.0013 Å
b	21.2016 ± 0.0013 Å
c	7.9468 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	3572.1 ± 0.4 Å³
Cell temperature	210 ± 2 K
Ambient diffraction temperature	210 ± 2 K
Number of distinct elements	4
Space group number	114
Hermann-Mauguin space group symbol	P -4 21 c
Hall space group symbol	P -4 2n
Residual factor for all reflections	0.0736
Residual factor for significantly intense reflections	0.0582
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1583
Goodness-of-fit parameter for all reflections included in the refinement	1.085
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
197500 (current)	2017-06-05	cif/ Updating files of 1546106 Original log message: Adding full bibliography for 1546106.cif.	1546106.cif
196949	2017-05-25	cif/ Adding structures of 1546106 via cif-deposit CGI script.	1546106.cif