Three 4-aminoquinolines of antimalarial interest
Bourne, Susan A.; De Villiers, Katherine; Egan, Timothy J.; Acta Crystallographica Section C 62 (2006) o53–o57; doi:10.1107/S0108270105041235

data_2014355
_publ_section_title
;
 Three 4-aminoquinolines of antimalarial interest
;
_journal_coeditor_code           HJ1079
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o53
_journal_page_last               o57
_journal_paper_doi               10.1107/S0108270105041235
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C15 H20 I N3'
_chemical_formula_moiety         'C15 H20 I N3'
_chemical_formula_sum            'C15 H20 I N3'
_chemical_formula_weight         369.24
_chemical_melting_point          .359E-305
_chemical_name_systematic
;
N,N-diethyl-N'-(7-iodoquinolin-4-yl)ethane-1,2-diamine
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.2379(7)
_cell_length_b                   7.8883(4)
_cell_length_c                   29.4118(17)
_cell_measurement_reflns_used    9238
_cell_measurement_temperature    114(2)
_cell_measurement_theta_max      27.20
_cell_measurement_theta_min      3.10
_cell_volume                     3071.3(3)
_computing_cell_refinement       'DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'POV-RAY (Cason, 2003)'
_computing_publication_material  'SHELXL97 and PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      114(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       16
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_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            34000
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         27.15
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    2.077
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.820
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.143
_refine_diff_density_min         -1.020
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         3328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0362
_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^)+(0.0361P)^2^+3.0942P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0811
_reflns_number_gt                2401
_reflns_number_total             3328
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hj1079.cif
_cod_data_source_block           I
_cod_database_code               2014355
_cod_database_fobs_code          2014355