Crystal structure of ethyl 2-(4-chlorophenyl)-3-cyclopentyl-4-oxo-1-propylimidazolidine-5-carboxylate
Tabarki, Mohamed Ali; Ben Smida, Youssef; Guesmi, Abderrahmen; Besbes, Rafâa; Acta Crystallographica Section E 71 (2015) o682–o683; doi:10.1107/S2056989015015364

data_2241042
_publ_section_title
;
 Crystal structure of ethyl
 2-(4-chlorophenyl)-3-cyclopentyl-4-oxo-1-propylimidazolidine-5-carboxylate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o682
_journal_page_last               o683
_journal_paper_doi               10.1107/S2056989015015364
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C20 H27 Cl N2 O3'
_chemical_formula_moiety         'C20 H27 Cl N2 O3'
_chemical_formula_sum            'C20 H27 Cl N2 O3'
_chemical_formula_weight         378.89
_chemical_name_systematic
;
Ethyl 2-(4-chlorophenyl)-3-cyclopentyl-4-oxo-1-propylimidazolidine-5-carboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.75(4)
_cell_angle_beta                 90.49(5)
_cell_angle_gamma                104.08(6)
_cell_formula_units_Z            2
_cell_length_a                   9.083(7)
_cell_length_b                   11.201(6)
_cell_length_c                   11.846(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1024.1(12)
_computing_cell_refinement
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_collection
;
CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)
;
_computing_data_reduction
;
XCAD4 (Harms & Wocadlo, 1995)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg & Putz, 2005)
;
_computing_publication_material
;
WinGX (Farrugia, 2012)and publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6270
_diffrn_reflns_theta_full        26.97
_diffrn_reflns_theta_max         26.97
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.311
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         4439
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1100
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1064P)^2^+0.0609P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1804
_reflns_number_gt                2533
_reflns_number_total             4439
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7486sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1024.1(11)
_cod_database_code               2241042
_cod_database_fobs_code          2241042