The interaction of (7-chloroquinolin-4-yl)-(2,5-dimethoxyphenyl)-amine hydrochloride dihydrate with serum albumin proteins, inputs from spectroscopic, molecular docking and X-ray diffraction studies
Singh, Shailja; Sharma, Kumkum; Awasthi, Satish K.; RSC Adv. 5 (2015) 85854–; doi:10.1039/C5RA02815A

data_7222831
_publ_section_title
;
 The interaction of (7-chloroquinolin-4-yl)-(2,5-dimethoxyphenyl)-amine
 hydrochloride dihydrate with serum albumin proteins, inputs from
 spectroscopic, molecular docking and X-ray diffraction studies
;
_journal_issue                   104
_journal_name_full               'RSC Adv.'
_journal_page_first              85854
_journal_paper_doi               10.1039/C5RA02815A
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C18 H20 Cl2 N2 O4'
_chemical_formula_weight         399.26
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-07-07 deposited with the CCDC.
2015-09-24 downloaded from the CCDC.
;
_cell_angle_alpha                83.013(5)
_cell_angle_beta                 81.025(5)
_cell_angle_gamma                79.065(5)
_cell_formula_units_Z            2
_cell_length_a                   7.3283(4)
_cell_length_b                   9.6448(6)
_cell_length_c                   13.9704(8)
_cell_measurement_temperature    293(2)
_cell_volume                     953.31(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0231
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12963
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.86
_exptl_absorpt_coefficient_mu    0.366
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             416
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       0.002(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3732
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.384
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0628P)^2^+0.6409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1592
_reflns_number_gt                3185
_reflns_number_total             3732
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra02815a2.cif
_cod_data_source_block           sqtrim
_cod_database_code               7222831