Design, synthesis, crystal structure and <i>in vitro</i> cytotoxic properties of a novel Schiff base derived from indole and biphenyl
Bu, Fan-Zhi; Tan, Xue-Jie; Xing, Dian-Xiang; Wang, Chao; Acta Crystallographica Section C 73 (2017) 546–555; doi:10.1107/S2053229617009044

data_2020796
_publ_section_title
;
 Design, synthesis, crystal structure and <i>in vitro</i> cytotoxic
 properties of a novel Schiff base derived from indole and biphenyl
;
_journal_coeditor_code           FN3235
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              546
_journal_page_last               555
_journal_paper_doi               10.1107/S2053229617009044
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'C23 H19 N3, 2C2 H3 N'
_chemical_formula_moiety         'C23 H19 N3, 2(C2 H3 N)'
_chemical_formula_sum            'C27 H25 N5'
_chemical_formula_weight         419.52
_chemical_melting_point          462.8(2)
_chemical_name_systematic
'3-({(<i>E</i>)-[(<i>E</i>)-1-(Biphenyl-4-yl)ethylidene]hydrazinylidene}methyl)-1<i>H</i>-indole acetonitrile disolvate'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 96.648(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.1493(4)
_cell_length_b                   8.5209(5)
_cell_length_c                   34.4887(14)
_cell_measurement_reflns_used    380
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.00
_cell_measurement_theta_min      2.45
_cell_volume                     2378.8(2)
_computing_cell_refinement
;
SMART (Bruker, 2000)
;
_computing_data_collection
;
SMART (Bruker, 2000)
;
_computing_data_reduction
;
SAINT (Bruker, 2000)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2000), PLATON (Spek, 2009),
DIAMOND (Brandenburg & Putz, 1999) and ORTEP-3 (Farrugia, 2012)
;
_computing_publication_material
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 10.24
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            28460
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.118
_diffrn_reflns_theta_min         3.257
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.976
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2000)
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             888
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.119
_refine_diff_density_min         -0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0650P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1548
_reflns_number_gt                3167
_reflns_number_total             5893
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            fn3235sup1.cif
_cod_data_source_block           I
_cod_database_code               2020796
_cod_database_fobs_code          2020796
_shelx_estimated_absorpt_t_min   0.974
_shelx_estimated_absorpt_t_max   0.990
_shelx_hkl_checksum              15596
_shelx_res_checksum              61629