Dimethyl 1-{4-[4,5-bis(methoxycarbonyl)-1,2,3-triazol-1-ylmethylcarbonyl]phenyl}-1<i>H</i>-pyrazole-3,4-dicarboxylate
Sundar, T. V.; Parthasarathi, V.; Michael Bolte; Hunnur, Raveendra K.; Bharati Badami; Acta Crystallographica Section E 61 (2005) o3482–o3484; doi:10.1107/S1600536805030448

data_2206937
_publ_section_title
;Dimethyl
 1-{4-[4,5-bis(methoxycarbonyl)-1,2,3-triazol-1-ylmethylcarbonyl]phenyl}-1<i>H</i>-pyrazole-3,4-dicarboxylate
;
_journal_coeditor_code           CV6582
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3482
_journal_page_last               o3484
_journal_paper_doi               10.1107/S1600536805030448
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C21 H19 N5 O9'
_chemical_formula_moiety         'C21 H19 N5 O9'
_chemical_formula_sum            'C21 H19 N5 O9'
_chemical_formula_weight         485.41
_chemical_melting_point          415
_chemical_name_systematic
;
Dimethyl 1-{4-[4,5-bis(methoxycarbonyl)-1,2,3-triazol-1-
ylmethylcarbonyl]phenyl}-1H-pyrazole-3,4-dicarboxylate
;
_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                 90.070(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.0798(12)
_cell_length_b                   8.5500(6)
_cell_length_c                   21.424(2)
_cell_measurement_reflns_used    10027
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      3.7
_cell_volume                     2212.7(3)
_computing_cell_refinement       'X-AREA '
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'SHELXL97 and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.896
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       \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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10027
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.56
_diffrn_reflns_theta_min         3.72
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.143
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         3706
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0482P)^2^+0.1748P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0714
_refine_ls_wR_factor_ref         0.0722
_reflns_number_gt                3534
_reflns_number_total             3706
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cv6582.cif
_cod_data_source_block           I
_cod_original_cell_volume        2212.7(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2206937
_cod_database_fobs_code          2206937