2-(4-Chloro-<i>N</i>-{2-[(1<i>H</i>-pyrrol-2-yl)carbonyloxy]ethyl}anilino)ethyl 1<i>H</i>-pyrrole-2-carboxylate
Yan, Ying; Zhang, Guilong; Yin, Zhenming; Acta Crystallographica Section E 68 (2012) o378–; doi:10.1107/S1600536811056170

data_2233715
_publ_section_title
;
 2-(4-Chloro-<i>N</i>-{2-[(1<i>H</i>-pyrrol-2-yl)carbonyloxy]ethyl}anilino)ethyl
 1<i>H</i>-pyrrole-2-carboxylate
;
_journal_coeditor_code           CV5220
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o378
_journal_paper_doi               10.1107/S1600536811056170
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C20 H20 Cl N3 O4'
_chemical_formula_moiety         'C20 H20 Cl N3 O4'
_chemical_formula_sum            'C20 H20 Cl N3 O4'
_chemical_formula_weight         401.84
_chemical_melting_point          438
_chemical_name_systematic
;
2-(4-Chloro-<i>N</i>-{2-[(1<i>H</i>-pyrrol-2-
yl)carbonyloxy]ethyl}anilino)ethyl 1<i>H</i>-pyrrole-2-carboxylate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 95.815(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.972(2)
_cell_length_b                   4.7426(5)
_cell_length_c                   20.613(2)
_cell_measurement_reflns_used    1561
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.70
_cell_measurement_theta_min      2.71
_cell_volume                     1942.4(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0597
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9198
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.02
_exptl_absorpt_coefficient_mu    0.228
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.487869
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.153
_refine_diff_density_min         -0.239
_refine_ls_extinction_coef       0.0036(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0382
_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^)+(0.0324P)^2^+0.5658P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                1763
_reflns_number_total             3438
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            cv5220.cif
_cod_data_source_block           I
_cod_original_cell_volume        1942.4(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233715
_cod_database_fobs_code          2233715