Diethyl 4-[5-(biphenyl-4-yl)-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate ethanol monosolvate
Fun, Hoong-Kun; Hemamalini, Madhukar; Vijesh, A. M.; Isloor, Arun M.; Arulmoli, T.; Acta Crystallographica Section E 67 (2011) o1768–o1769; doi:10.1107/S160053681102349X

data_2230743
_publ_section_title
;
 Diethyl
 4-[5-(biphenyl-4-yl)-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
 ethanol monosolvate
;
_journal_coeditor_code           IS2733
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1768
_journal_page_last               o1769
_journal_paper_doi               10.1107/S160053681102349X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H29 N3 O4, C2 H6 O'
_chemical_formula_moiety         'C28 H29 N3 O4, C2 H6 O'
_chemical_formula_sum            'C30 H35 N3 O5'
_chemical_formula_weight         517.61
_chemical_name_systematic
;
Diethyl 4-[5-(biphenyl-4-yl)-1<i>H</i>-pyrazol-4-yl]-2,6-dimethyl-
1,4-dihydropyridine-3,5-dicarboxylate ethanol monosolvate
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   34.884(2)
_cell_length_b                   10.2322(7)
_cell_length_c                   7.8449(6)
_cell_measurement_reflns_used    4868
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.37
_cell_measurement_theta_min      2.65
_cell_volume                     2800.2(3)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Bruker APEXII DUO 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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0271
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19567
_diffrn_reflns_theta_full        31.54
_diffrn_reflns_theta_max         31.54
_diffrn_reflns_theta_min         2.65
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.9807
_exptl_absorpt_correction_T_min  0.9405
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.221
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4972
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0683P)^2^+0.2544P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1173
_refine_ls_wR_factor_ref         0.1274
_reflns_number_gt                4032
_reflns_number_total             4972
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2733.cif
_cod_data_source_block           I
_cod_original_cell_volume        2800.1(3)
_cod_database_code               2230743
_cod_database_fobs_code          2230743