3-Ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-phthalimidoethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate diethyl ether hemisolvate
Liu, He-Chao; Feng, Ya-Qing; Acta Crystallographica Section E 61 (2005) o3006–o3007; doi:10.1107/S1600536805023950

data_2206814
_publ_section_title
;3-Ethyl 5-methyl
 4-(2-chlorophenyl)-6-methyl-2-[(2-phthalimidoethoxy)methyl]-1,4-dihydropyridine-3,5-dicarboxylate
 diethyl ether hemisolvate
;
_journal_coeditor_code           WW6395
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3006
_journal_page_last               o3007
_journal_paper_doi               10.1107/S1600536805023950
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C28 H27 Cl N2 O7, 0.5C4 H10 O'
_chemical_formula_moiety         'C28 H27 Cl N2 O7, 0.5C4 H10 O'
_chemical_formula_sum            'C30 H32 Cl N2 O7.5'
_chemical_formula_weight         576.03
_chemical_melting_point          419.0(10)
_chemical_name_systematic
;
3-Ethyl 5-methyl 4-(2-chlorophenyl)-6-methyl-2-[(2-phthalimidoethoxy)methyl]-
1,4-dihydropyridine-3,5-dicarboxylate diethyl ether hemisolvate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 132.932(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   32.134(5)
_cell_length_b                   10.8983(15)
_cell_length_c                   22.339(3)
_cell_measurement_reflns_used    2931
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.24
_cell_measurement_theta_min      2.49
_cell_volume                     5727.9(14)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0426
_diffrn_reflns_av_sigmaI/netI    0.0532
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            15982
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.73
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.185
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.296
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5874
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1188
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0551P)^2^+2.3127P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1377
_reflns_number_gt                2970
_reflns_number_total             5874
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6395.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        5727.8(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C30 H32 Cl1 N2 O7.5'
_cod_database_code               2206814
_cod_database_fobs_code          2206814