Diethyl 2-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(4-methoxyphenyl)methyl]propanedioate
Meskini, Ihssan; Daoudi, Maria; Daran, Jean-Claude; Kerbal, Abdelali; Zouihri, Hafid; Acta Crystallographica Section E 66 (2010) o1965–; doi:10.1107/S1600536810025572

data_2226774
_publ_section_title
;
 Diethyl
 2-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(4-methoxyphenyl)methyl]propanedioate
;
_journal_coeditor_code           BT5280
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1965
_journal_paper_doi               10.1107/S1600536810025572
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C20 H26 N2 O5'
_chemical_formula_moiety         'C20 H26 N2 O5'
_chemical_formula_sum            'C20 H26 N2 O5'
_chemical_formula_weight         374.43
_chemical_melting_point          361
_chemical_name_systematic
;
Diethyl
2-[(3,5-dimethyl-1<i>H</i>-pyrazol-1-yl)(4-methoxyphenyl)methyl]propanedioate
;
_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                 96.5040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.9618(3)
_cell_length_b                   7.9681(2)
_cell_length_c                   21.1269(6)
_cell_measurement_pressure       101
_cell_measurement_reflns_used    2174
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.3
_cell_volume                     2000.70(9)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_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 X8 APEXII 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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0220
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18616
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.73
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.449
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0687P)^2^+1.8319P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.1538
_reflns_number_gt                3177
_reflns_number_total             3921
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5280.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2226774
_cod_database_fobs_code          2226774