(<i>E</i>)-<i>N</i>'-(4-Hydroxybenzylidene)-4-(quinolin-8-yloxy)butanohydrazide hemihydrate
Ze-Bao Zheng; Ren-Tao Wu; Ji-Kun Li; Jing-Rong Lu; Acta Crystallographica Section E 63 (2007) o3284–o3284; doi:10.1107/S1600536807029509

data_2214379
_publ_section_title
;(<i>E</i>)-<i>N</i>'-(4-Hydroxybenzylidene)-4-(quinolin-8-yloxy)butanohydrazide
 hemihydrate
;
_journal_coeditor_code           RK2018
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3284
_journal_page_last               o3284
_journal_paper_doi               10.1107/S1600536807029509
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C20 H19 N3 O3, 0.5H2 O'
_chemical_formula_moiety         'C20 H19 N3 O3, 0.5(H2 O)'
_chemical_formula_sum            'C40 H40 N6 O7'
_chemical_formula_weight         358.39
_chemical_melting_point          521
_chemical_name_systematic
;(<i>E</i>)-<i>N'</i>-(4-Hydroxybenzylidene)-4-(quinolin-8-yloxy)butanohydrazide
hemihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 99.507(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   29.905(3)
_cell_length_b                   10.4609(9)
_cell_length_c                   11.4613(10)
_cell_measurement_reflns_used    1208
_cell_measurement_temperature    295
_cell_measurement_theta_max      18.71
_cell_measurement_theta_min      2.07
_cell_volume                     3536.2(6)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL  (Sheldrick, 1997b)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0937
_diffrn_reflns_av_sigmaI/netI    0.0897
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15979
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.9787
_exptl_absorpt_correction_T_min  0.9742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.178
_refine_diff_density_min         -0.360
_refine_ls_extinction_coef       0.0039(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0571P)^2^+2.4946P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1871
_reflns_number_gt                1697
_reflns_number_total             3117
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rk2018.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2214379
_cod_database_fobs_code          2214379