Crystallography Open Database

Information card for entry 7155757

Preview

Coordinates	7155757.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H15 Cl N2 O4 S
Calculated formula	C17.5 H15 Cl N2 O4 S
SMILES	C(Cl)Cl.[C@@]1(c2c[nH]c3ccccc23)(c2c(cccc2)S(=O)(=O)N1)C(=O)OC
Title of publication	Enantioselective synthesis of cyclic quaternary α-amino acid derivatives by chiral phosphoric acid catalysis.
Authors of publication	Wang, Lei; Rahman, Abdul; Lin, Xufeng
Journal of publication	Organic & biomolecular chemistry
Year of publication	2017
a	8.2173 ± 0.0005 Å
b	10.0044 ± 0.0006 Å
c	11.8002 ± 0.0007 Å
α	103.879 ± 0.002°
β	107.903 ± 0.002°
γ	97.302 ± 0.001°
Cell volume	874.73 ± 0.09 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
Space group number	1
Hermann-Mauguin space group symbol	P 1
Hall space group symbol	P 1
Residual factor for all reflections	0.0835
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.0881
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.003
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
203412 (current)	2017-11-21	cif/7 Fixing Z values and formulae accordingly.	7155757.cif
198579	2017-07-08	cif/ Adding structures of 7155757 via cif-deposit CGI script.	7155757.cif