1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate: crystal structure, Hirshfeld surface analysis and computational chemistry
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.; Acta Crystallographica Section E 76 (2020) 967–972; doi:10.1107/S205698902000701X

data_2243415
_publ_section_title
;
 1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate: crystal
 structure, Hirshfeld surface analysis and computational chemistry
;
_journal_coeditor_code           HB7916
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              967
_journal_page_last               972
_journal_paper_doi               10.1107/S205698902000701X
_journal_volume                  76
_journal_year                    2020
_chemical_formula_iupac          'C13 H19 N O8'
_chemical_formula_moiety         'C13 H19 N O8'
_chemical_formula_sum            'C13 H19 N O8'
_chemical_formula_weight         317.29
_chemical_name_systematic
;
1-Ethyl 2-methyl 3,4-bis(acetyloxy)pyrrolidine-1,2-dicarboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                100.607(11)
_cell_angle_beta                 99.011(10)
_cell_angle_gamma                105.054(7)
_cell_formula_units_Z            2
_cell_length_a                   6.8291(5)
_cell_length_b                   7.8670(11)
_cell_length_c                   15.814(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      18.15
_cell_measurement_theta_min      10.77
_cell_volume                     787.5(2)
_computing_cell_refinement
;
CAD-4 EXPRESS (Enraf Nonius, 1989)
;
_computing_data_collection
;
CAD-4 EXPRESS (Enraf Nonius, 1989)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
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_computing_molecular_graphics
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ORTEP-3 for Windows (Farrugia, 2012), <i>MarvinSketch</i>
(ChemAxon, 2010) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material
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PublCIF (Westrip, 2010)
;
_computing_structure_refinement
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<i>SHELXL2018/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR2014 (Burla <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD-4'
_diffrn_measurement_method       'non-profiled \w/2\q scans'
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_exptl_crystal_description       irregular
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_exptl_crystal_size_mid          0.350
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_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+0.0763P] where P=(Fo^2^+2Fc^2^)/3'
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