New amyloid beta-disaggregating agents: synthesis, pharmacological evaluation, crystal structure and molecular docking of <i>N</i>-(4-((7-chloroquinolin-4-yl)oxy)-3-ethoxybenzyl)amines.
Umar, Tarana; Shalini, Shruti; Raza, Md Kausar; Gusain, Siddharth; Kumar, Jitendra; Ahmed, Waqar; Tiwari, Manisha; Hoda, Nasimul; MedChemComm 9 (2018) 1891–1904; doi:10.1039/c8md00312b

data_7122206
_publ_section_title
;
 New amyloid beta-disaggregating agents: synthesis, pharmacological
 evaluation, crystal structure and molecular docking of
 <i>N</i>-(4-((7-chloroquinolin-4-yl)oxy)-3-ethoxybenzyl)amines.
;
_journal_issue                   11
_journal_name_full               MedChemComm
_journal_page_first              1891
_journal_page_last               1904
_journal_paper_doi               10.1039/c8md00312b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_sum            'C25 H23 Cl N2 O2'
_chemical_formula_weight         418.92
_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   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                101.00(3)
_cell_angle_beta                 90.44(3)
_cell_angle_gamma                97.24(3)
_cell_formula_units_Z            2
_cell_length_a                   5.350(4)
_cell_length_b                   14.080(11)
_cell_length_c                   14.717(11)
_cell_measurement_reflns_used    9852
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.15
_cell_measurement_theta_min      3.20
_cell_volume                     1079.0(14)
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.881
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2045
_diffrn_reflns_av_unetI/netI     0.2460
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.881
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
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_diffrn_reflns_number            29991
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.093
_diffrn_reflns_theta_min         3.034
_exptl_absorpt_coefficient_mu    0.201
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             220
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.108
_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.3659
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_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3719
_refine_ls_wR_factor_ref         0.4426
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2450
_reflns_number_total             6626
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8md00312b2.cif
_cod_data_source_block           PT
_cod_depositor_comments
'Adding full bibliography for 7122205--7122206.cif.'
_cod_original_cell_volume        1078.9(15)
_cod_original_formula_sum        'C25 H23 N2 O2 Cl1'
_cod_database_code               7122206
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              86968