Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate
Karunakar, Prashantha; Krishnamurthy, V.; Girija, C. R.; Krishna, V.; Vaidya, V. P.; Yamuna, A. J.; Acta Crystallographica Section E 69 (2013) o342–; doi:10.1107/S1600536813002997

data_2237492
_publ_section_title
;
 Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-2-carboxylate
;
_journal_coeditor_code           HG5285
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o342
_journal_paper_doi               10.1107/S1600536813002997
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C14 H14 Br N O5'
_chemical_formula_moiety         'C14 H14 Br N O5'
_chemical_formula_sum            'C14 H14 Br N O5'
_chemical_formula_weight         356.17
_chemical_melting_point          570.17
_chemical_name_systematic
;
Ethyl 5-bromo-3-ethoxycarbonylamino-1-benzofuran-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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.6530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1960(7)
_cell_length_b                   4.8050(2)
_cell_length_c                   22.1280(10)
_cell_measurement_reflns_used    4262
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.033
_cell_measurement_theta_min      2.321
_cell_volume                     1509.29(12)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-plus and XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0247
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14023
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    2.743
_exptl_absorpt_correction_T_max  0.4998
_exptl_absorpt_correction_T_min  0.4258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2660
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0377
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+1.4490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0886
_refine_ls_wR_factor_ref         0.1023
_reflns_number_gt                1969
_reflns_number_total             2660
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5285.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2237492
_cod_database_fobs_code          2237492