Crystallography Open Database

Information card for entry 2243415

Preview

Coordinates	2243415.cif
Structure factors	2243415.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate
Formula	C13 H19 N O8
Calculated formula	C13 H19 N O8
SMILES	O=C(OCC)N1[C@H]([C@H](OC(=O)C)[C@@H](OC(=O)C)C1)C(=O)OC.O=C(OCC)N1[C@@H]([C@@H](OC(=O)C)[C@H](OC(=O)C)C1)C(=O)OC
Title of publication	1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry
Authors of publication	Dallasta Pedroso, Sofia; Caracelli, Ignez; Zukerman-Schpector, Julio; Soto-Monsalve, Monica; De Almeida Santos, Regina H.; Correia, Carlos Roque D.; Llanes Garcia, Ariel L.; Kwong, Huey Chong; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2020
Journal volume	76
Journal issue	6
Pages of publication	967 - 972
a	6.8291 ± 0.0005 Å
b	7.867 ± 0.0011 Å
c	15.814 ± 0.003 Å
α	100.607 ± 0.011°
β	99.011 ± 0.01°
γ	105.054 ± 0.007°
Cell volume	787.5 ± 0.2 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.11
Residual factor for significantly intense reflections	0.0419
Weighted residual factors for significantly intense reflections	0.104
Weighted residual factors for all reflections included in the refinement	0.1279
Goodness-of-fit parameter for all reflections included in the refinement	0.986
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
252483 (current)	2020-05-30	cif/ hkl/ Adding structures of 2243415 via cif-deposit CGI script.	2243415.cif 2243415.hkl