Crystallography Open Database

Information card for entry 8106780

Preview

Coordinates	8106780.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H19 Cl N2 O5
Calculated formula	C15 H19 Cl N2 O5
SMILES	[Cl-].O=C1CC[NH2+][C@]1(C(=O)OCC)[C@@H](CN(=O)=O)c1ccccc1.[Cl-].O=C1CC[NH2+][C@@]1(C(=O)OCC)[C@H](CN(=O)=O)c1ccccc1
Title of publication	Crystal structure of 2-(ethoxycarbonyl)-2-(2-nitro-1-phenylethyl)-3-oxopyrrolidinium chloride, C15H19N2O5Cl
Authors of publication	Bhatt, Nilay; Samipillai, Marivale; Das, Sukant Kishore; Kruger, Hendrik Gert; Govender, Thavendran; Maguire, Glenn E.M.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2016
Journal volume	231
Journal issue	1
Pages of publication	43 - 45
a	8.2232 ± 0.0009 Å
b	8.5833 ± 0.001 Å
c	12.5916 ± 0.0013 Å
α	101.45 ± 0.005°
β	100.713 ± 0.005°
γ	100.508 ± 0.004°
Cell volume	833.39 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0464
Residual factor for significantly intense reflections	0.0331
Weighted residual factors for significantly intense reflections	0.0815
Weighted residual factors for all reflections included in the refinement	0.087
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
280885 (current)	2023-02-14	cif/ Adding structures of 8106780 via cif-deposit CGI script.	8106780.cif