(4<i>RS</i>,1'<i>RS</i>)-Methyl 1-Phenyl-2-piperidinoethyl 1,4-Dihydro-2,6-dimethyl-4-(2-thienyl)pyridine-3,5-dicarboxylate Methanol Solvate, C~27~H~32~N~2~O~4~S.1.5CH~4~O
Marubayashi, Nobuhiro; Mishina, Tadashi; Hamasaki, Toshio; Hirayama, Noriaki; Acta Crystallographica Section C 53 (1997) 913–915; doi:10.1107/S0108270197000528

data_2006347
_publ_section_title
;
 (4<i>RS</i>,1'<i>RS</i>)-Methyl 1-Phenyl-2-piperidinoethyl
 1,4-Dihydro-2,6-dimethyl-4-(2-thienyl)pyridine-3,5-dicarboxylate
 Methanol Solvate, C~27~H~32~N~2~O~4~S.1.5CH~4~O
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              913
_journal_page_last               915
_journal_paper_doi               10.1107/S0108270197000528
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          'C27 H32 N2 O4 S, 1.5C H4 O'
_chemical_formula_moiety         'C27 H32 N2 O4 S, 1.5(C H4 O)'
_chemical_formula_sum            'C28.5 H38 N2 O5.5 S'
_chemical_formula_weight         528.68
_chemical_name_systematic
;
 (4RS,1'RS)-methyl 1-phenyl-2-piperidinoethyl 1,4-dihydro-2,6-dimethyl-4-(2-
 thienyl)pyridine-3,5-dicarboxylate methanol solvate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                96.820(10)
_cell_angle_beta                 100.610(10)
_cell_angle_gamma                74.630(10)
_cell_formula_units_Z            4
_cell_length_a                   14.074(2)
_cell_length_b                   15.738(2)
_cell_length_c                   13.588(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      45
_cell_measurement_theta_min      40
_cell_volume                     2844.7(7)
_computing_cell_refinement       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson,_1976)'
_computing_publication_material  'MolEN (Fair, 1990)'
_computing_structure_refinement  'MolEN (Fair, 1990)'
_computing_structure_solution    'MULTAN 11/82'
_diffrn_ambient_temperature      294
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8830
_diffrn_reflns_theta_max         59.96
_diffrn_reflns_theta_min         2.92
_diffrn_standards_decay_%        -7.91
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.2812
_refine_diff_density_min         -0.0507
_refine_ls_extinction_coef       0.75E-06
_refine_ls_extinction_method     isotropic_(Zachariasen,_1963)
_refine_ls_goodness_of_fit_obs   1.884
_refine_ls_hydrogen_treatment    'H atoms included but not refined'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     668
_refine_ls_number_reflns         7366
_refine_ls_number_restraints     296
_refine_ls_R_factor_all          0.056
_refine_ls_R_factor_obs          .049
_refine_ls_shift/esd_max         0.008
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/[\s^2^(F)+0.0004F^2^+1]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .070
_reflns_number_observed          7366
_reflns_number_total             8431
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            vj1043.cif
_cod_data_source_block           Y18272
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w=1/[\s^2^(F)+0.0004F^2^+1]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(F)+0.0004F^2^+1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2844.5(7)
_cod_database_code               2006347