(<i>E</i>)-2-[2-(4-Carboxyphenyl)ethenyl]-8-hydroxyquinolin-1-ium chloride ethanol monosolvate
Schulze, Mathias M.; Seichter, Wilhelm; Weber, Edwin; Acta Crystallographica Section E 69 (2013) o1773–o1774; doi:10.1107/S1600536813030274

data_2238931
_publ_section_title
;
 (<i>E</i>)-2-[2-(4-Carboxyphenyl)ethenyl]-8-hydroxyquinolin-1-ium
 chloride ethanol monosolvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1773
_journal_page_last               o1774
_journal_paper_doi               10.1107/S1600536813030274
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C18 H14 N O3 +, Cl -, C2 H6 O'
_chemical_formula_moiety         'C18 H14 N O3 +, Cl -, C2 H6 O'
_chemical_formula_sum            'C20 H20 Cl N O4'
_chemical_formula_weight         373.82
_chemical_name_systematic
;
(<i>E</i>)-2-[2-(4-Carboxyphenyl)ethenyl]-8-hydroxyquinolin-1-ium chloride
ethanol monosolvate
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                67.5160(10)
_cell_angle_beta                 74.9570(10)
_cell_angle_gamma                86.2490(10)
_cell_formula_units_Z            2
_cell_length_a                   9.6841(2)
_cell_length_b                   9.7030(2)
_cell_length_c                   10.8456(3)
_cell_measurement_reflns_used    6622
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.27
_cell_volume                     908.72(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0180
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_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            19296
_diffrn_reflns_theta_full        26.10
_diffrn_reflns_theta_max         26.10
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.236
_exptl_absorpt_correction_T_max  0.9883
_exptl_absorpt_correction_T_min  0.9370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3596
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0792P)^2^+0.2177P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1384
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                2790
_reflns_number_total             3596
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2663.cif
_cod_data_source_block           I
_cod_database_code               2238931