Diethyl 4-[2-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
Fun, Hoong-Kun; Hemamalini, Madhukar; Vijesh, A. M.; Isloor, A. M.; Malladi, Shridhar; Acta Crystallographica Section E 67 (2011) o1417–o1418; doi:10.1107/S1600536811017600

data_2230375
_publ_section_title
;
 Diethyl
 4-[2-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_coeditor_code           IS2709
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1417
_journal_page_last               o1418
_journal_paper_doi               10.1107/S1600536811017600
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C23 H27 N3 O5'
_chemical_formula_moiety         'C23 H27 N3 O5'
_chemical_formula_sum            'C23 H27 N3 O5'
_chemical_formula_weight         425.48
_chemical_name_systematic
;
Diethyl 4-[2-(4-methoxyphenyl)-1<i>H</i>-pyrazol-3-yl]-2,6-dimethyl-
1,4-dihydropyridine-3,5-dicarboxylate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.4250(10)
_cell_angle_beta                 99.1910(10)
_cell_angle_gamma                92.9920(10)
_cell_formula_units_Z            2
_cell_length_a                   8.58000(10)
_cell_length_b                   11.12860(10)
_cell_length_c                   11.49960(10)
_cell_measurement_reflns_used    9992
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.92
_cell_measurement_theta_min      2.41
_cell_volume                     1078.368(19)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type
;
Bruker SMART 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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28279
_diffrn_reflns_theta_full        32.00
_diffrn_reflns_theta_max         32.00
_diffrn_reflns_theta_min         1.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.9801
_exptl_absorpt_correction_T_min  0.9648
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.505
_refine_diff_density_min         -0.290
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         7437
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0460
_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^)+(0.0684P)^2^+0.3274P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1338
_reflns_number_gt                5974
_reflns_number_total             7437
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2709.cif
_cod_data_source_block           I
_cod_original_cell_volume        1078.368(18)
_cod_database_code               2230375
_cod_database_fobs_code          2230375