(2<i>E</i>,2'<i>E</i>)-1,1'-Bis(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3,3'-(1,4-phenylene)diprop-2-en-1-one ethyl acetate disolvate
Kedjadja, Allaoua; Merdes, Rachid; Bouacida, Sofiane; Roisnel, Thierry; Belfaitah, Ali; Acta Crystallographica Section E 69 (2013) o37–o38; doi:10.1107/S1600536812049422

data_2237153
_publ_section_title
;
 (2<i>E</i>,2'<i>E</i>)-1,1'-Bis(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3,3'-(1,4-phenylene)diprop-2-en-1-one
 ethyl acetate disolvate
;
_journal_coeditor_code           HB7004
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o37
_journal_page_last               o38
_journal_paper_doi               10.1107/S1600536812049422
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C44 H30 Cl2 N2 O2, 2C4 H8 O2'
_chemical_formula_moiety         'C44 H30 Cl2 N2 O2, 2(C4 H8 O2)'
_chemical_formula_sum            'C52 H46 Cl2 N2 O6'
_chemical_formula_weight         865.81
_chemical_name_systematic
;
(2<i>E</i>,2'<i>E</i>)-1,1'-Bis(6-chloro-2-methyl-4-phenylquinolin-3-
yl)-3,3'-(1,4-phenylene)diprop-2-en-1-one ethyl acetate disolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                102.3500(10)
_cell_angle_beta                 97.1080(10)
_cell_angle_gamma                95.290(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9851(3)
_cell_length_b                   10.0086(2)
_cell_length_c                   11.3676(3)
_cell_measurement_reflns_used    8289
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.46
_cell_volume                     1092.94(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and DIAMOND (Brandenburg & Berndt, 2001)'
_computing_publication_material  'WinGX (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2005)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker APEXII'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18119
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS;  Sheldrick, 2002)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.424
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4866
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0694P)^2^+0.8188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                4035
_reflns_number_total             4866
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb7004.cif
_cod_data_source_block           I
_cod_database_code               2237153
_cod_database_fobs_code          2237153