Diethyl 1,1'-ethane-1,2-diylbis(2-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carboxylate)
Zhen-Feng Zhang; Si-Qian Wang; Jian-Ping Li; Gui-Rong Qu; Acta Crystallographica Section E 63 (2007) o3865–o3865; doi:10.1107/S1600536807035684

data_2215244
_publ_section_title
;Diethyl
 1,1'-ethane-1,2-diylbis(2-methyl-5-oxo-4,5-dihydro-1<i>H</i>-pyrrole-3-carboxylate)
;
_journal_coeditor_code           PV2017
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3865
_journal_page_last               o3865
_journal_paper_doi               10.1107/S1600536807035684
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C18 H24 N2 O6'
_chemical_formula_moiety         'C18 H24 N2 O6'
_chemical_formula_sum            'C18 H24 N2 O6'
_chemical_formula_weight         364.39
_chemical_name_systematic
;
Diethyl
1,1'-ethane-1,2-diylbis(2-methyl-5-oxo-4,5-dihydro-1H-pyrrole-3-carboxylate)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.812(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   4.5403(10)
_cell_length_b                   12.418(3)
_cell_length_c                   16.439(4)
_cell_measurement_reflns_used    1143
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      20.89
_cell_measurement_theta_min      2.48
_cell_volume                     926.4(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, YEAR?)'
_computing_data_reduction        'SAINT (Bruker, YEAR?)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6085
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9711
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997a)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.170
_refine_diff_density_min         -0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     120
_refine_ls_number_reflns         1716
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0615P)^2^+0.2115P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1229
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                1164
_reflns_number_total             1716
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pv2017.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2215244
_cod_database_fobs_code          2215244