An Intermediate for Chloroquine Analogs: (<i>E</i>)-2-(4,7-Dichloro-2-quinolinyl)-3-(dimethylamino)-2-propenal
Mague, J. T.; De, D.; Krogstad, D. J.; Acta Crystallographica Section C 51 (1995) 1423–1425; doi:10.1107/S0108270195000151

data_2003650
_publ_section_title
;
 An Intermediate for Chloroquine Analogs:
 (<i>E</i>)-2-(4,7-Dichloro-2-quinolinyl)-3-(dimethylamino)-2-propenal
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1423
_journal_page_last               1425
_journal_paper_doi               10.1107/S0108270195000151
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C14 H12 Cl2 N2 O1'
_chemical_formula_sum            'C14 H12 Cl2 N2 O'
_chemical_formula_weight         295.17
_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_type_scat_source           IntTabIV
_cell_angle_alpha                97.84(1)
_cell_angle_beta                 104.36(1)
_cell_angle_gamma                115.03(1)
_cell_formula_units_Z            2
_cell_length_a                   8.2796(9)
_cell_length_b                   8.644(1)
_cell_length_c                   11.336(1)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    293
_cell_measurement_theta_max      16.91
_cell_measurement_theta_min      11.01
_cell_volume                     684.70(16)
_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_structure_refinement  MolEN
_computing_structure_solution
;SIR88 (Burla, Camalli, Cascarano, Giocavazzo, Polidori, Spagna & Veterbo,
 1989)
;
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2581
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        -1.8
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.46
_exptl_absorpt_correction_T_max  0.9988
_exptl_absorpt_correction_T_min  0.8987
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.43
_exptl_crystal_description       'triclinic prism'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.05
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.56
_refine_ls_hydrogen_treatment    'H atoms refined isotropically'
_refine_ls_number_parameters     220
_refine_ls_number_reflns         1567
_refine_ls_R_factor_obs          0.038
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.049
_reflns_number_observed          1567
_reflns_number_total             2389
_reflns_observed_criterion       >2\s(I)
_cod_data_source_file            cr1173.cif
_cod_data_source_block           cr1173a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        684.7(2)
_cod_original_formula_sum        'C14 H12 Cl2 N2 O1'
_cod_database_code               2003650