Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-1<i>H</i>-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
Islor, Arun M.; Malladi, Shridhar; Telkar, Sandeep; Gerber, Thomas; Hosten, Eric; Betz, Richard; Acta Crystallographica Section E 68 (2012) o3269–o3270; doi:10.1107/S1600536812044649

data_2236906
_publ_section_title
;
 Diethyl
 2,6-dimethyl-4-[5-(4-methylphenyl)-1<i>H</i>-pyrazol-4-yl]-1,4-dihydropyridine-3,5-dicarboxylate
;
_journal_coeditor_code           HG5264
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3269
_journal_page_last               o3270
_journal_paper_doi               10.1107/S1600536812044649
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H27 N3 O4'
_chemical_formula_moiety         'C23 H27 N3 O4'
_chemical_formula_sum            'C23 H27 N3 O4'
_chemical_formula_weight         409.48
_chemical_melting_point_gt       471
_chemical_melting_point_lt       473
_chemical_name_systematic
'Diethyl 2,6-dimethyl-4-[5-(4-methylphenyl)-1<i>H</i>-pyrazol-4-yl]-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                91.0210(10)
_cell_angle_beta                 97.9220(10)
_cell_angle_gamma                93.4450(10)
_cell_formula_units_Z            2
_cell_length_a                   8.5905(2)
_cell_length_b                   10.8253(3)
_cell_length_c                   11.3702(3)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.65
_cell_volume                     1045.02(5)
_computing_cell_refinement       'SAINT (Bruker, 2010)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2010)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2008)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0172
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            18073
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.090
_exptl_absorpt_correction_T_max  0.9861
_exptl_absorpt_correction_T_min  0.9687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             436
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4983
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0414
_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^)+(0.0515P)^2^+0.4147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                4313
_reflns_number_total             4983
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5264.cif
_cod_data_source_block           I
_cod_database_code               2236906
_cod_database_fobs_code          2236906