Ethyl {6-[6-(ethoxycarbonyl)picolinamidocarbonyl]picolinamidocarbonyl}picolinate
Li, Xiao; Wang, Yaobing; Zhan, Chuanlang; Yao, Jiannian; Acta Crystallographica Section E 65 (2009) o51–; doi:10.1107/S1600536808040932

data_2220501
_publ_section_title
;
 Ethyl
 {6-[6-(ethoxycarbonyl)picolinamidocarbonyl]picolinamidocarbonyl}picolinate
;
_journal_coeditor_code           HB2864
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o51
_journal_paper_doi               10.1107/S1600536808040932
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H21 N5 O8'
_chemical_formula_moiety         'C25 H21 N5 O8'
_chemical_formula_sum            'C25 H21 N5 O8'
_chemical_formula_weight         519.47
_chemical_name_common
;
N2,N6-bis((6-ethoxycarbonyl)picolinoyl)pyridine-2,6-dicarboxamide
;
_chemical_name_systematic
;
Ethyl
{6-[6-(ethoxycarbonyl)picolinamidocarbonyl]picolinamidocarbonyl}picolinate
;
_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                 96.3760(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4952(8)
_cell_length_b                   19.998(2)
_cell_length_c                   15.9966(17)
_cell_measurement_reflns_used    6439
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      26.0
_cell_measurement_theta_min      2.6
_cell_volume                     2382.9(4)
_computing_cell_refinement       'CrystalClear (Rigaku, 1999)'
_computing_data_collection       'CrystalClear (Rigaku, 1999)'
_computing_data_reduction        'CrystalClear (Rigaku, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30537
_diffrn_reflns_theta_full        28.70
_diffrn_reflns_theta_max         28.70
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalcClear; Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.168
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         6101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0369
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+0.4996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                5457
_reflns_number_total             6101
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2864.cif
_cod_data_source_block           I
_cod_original_cell_volume        2382.8(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2220501
_cod_database_fobs_code          2220501