Ultrasound mediated, green innovation for the synthesis of polysubstituted 1,4-dihydropyridines
PASHA, MOHAMED AFZAL; tabassum, sumaiya; govindaraju, santhosh; rahaman khan, riyaz ur; RSC Adv.  (2016) –; doi:10.1039/C6RA05441B

data_7224544
_publ_section_title
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 Ultrasound mediated, green innovation for the synthesis of
 polysubstituted 1,4-dihydropyridines
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_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA05441B
_journal_year                    2016
_chemical_formula_sum            'C27 H25 N3 O5'
_chemical_formula_weight         471.50
_chemical_melting_point          491.6(5)
_chemical_name_systematic
'Diethyl 6-amino-4-(benzofuran-2-yl)-5-cyano-1-p-tolyl-1,4-dihydropyridine-2,3-dicarboxylate '
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
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2015-09-08 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
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_cell_angle_alpha                112.9320(10)
_cell_angle_beta                 99.2640(10)
_cell_angle_gamma                109.5870(10)
_cell_formula_units_Z            2
_cell_length_a                   9.9491(3)
_cell_length_b                   11.8834(4)
_cell_length_c                   12.5820(4)
_cell_measurement_temperature    296(2)
_cell_volume                     1215.64(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0177
_diffrn_reflns_av_unetI/netI     0.0081
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8674
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.995
_diffrn_reflns_theta_max         14.995
_diffrn_reflns_theta_min         1.866
_exptl_absorpt_coefficient_mu    0.090
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.288
_exptl_crystal_F_000             496
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_refine_diff_density_max         0.378
_refine_diff_density_min         -0.118
_refine_diff_density_rms         0.025
_refine_ls_extinction_coef       0.013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         982
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          2.424
_refine_ls_shift/su_mean         0.053
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+1.7404P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0787
_reflns_Friedel_coverage         0.000
_reflns_number_gt                959
_reflns_number_total             982
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra05441b2.cif
_cod_data_source_block           mo_NITK352_0m_a_a
_cod_depositor_comments
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The following automatic conversions were performed:

'_chemical_melting_point' value '218-219C' was changed to '491.6(5)'
- it was converted from degrees Celsius(C) to Kelvins(K), the average
value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
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_cod_database_code               7224544
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              88093