(<i>E</i>)-3-{[([1,1'-Biphenyl]-3-ylmethyl)iminiumyl]methyl}-6,8-dichloro-2<i>H</i>-chromen-4-olate
Ishikawa, Yoshinobu; Motohashi, Yuya; Acta Crystallographica Section E 69 (2013) o1448–; doi:10.1107/S160053681302285X

data_2238490
_publ_section_title
;
 (<i>E</i>)-3-{[([1,1'-Biphenyl]-3-ylmethyl)iminiumyl]methyl}-6,8-dichloro-2<i>H</i>-chromen-4-olate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1448
_journal_paper_doi               10.1107/S160053681302285X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C23 H17 Cl2 N O2'
_chemical_formula_moiety         'C23 H17 Cl2 N O2'
_chemical_formula_sum            'C23 H17 Cl2 N O2'
_chemical_formula_weight         410.30
_chemical_name_systematic
(<i>E</i>)-3-{[([1,1'-Biphenyl]-3-ylmethyl)iminiumyl]methyl}-6,8-dichloro-2<i>H</i>-chromen-4-olate
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.00(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.996(8)
_cell_length_b                   9.127(6)
_cell_length_c                   11.649(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.54
_cell_measurement_theta_min      15.65
_cell_volume                     1871.5(19)
_computing_cell_refinement       '<i>WinAFC</i> (Rigaku, 1999)'
_computing_data_collection       '<i>WinAFC</i> (Rigaku, 1999)'
_computing_data_reduction        '<i>WinAFC</i> (Rigaku, 1999)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5086
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_standards_decay_%        -0.668
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       block
_exptl_crystal_F_000             848.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.690
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4254
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0505P)^2^+2.0486P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                3499
_reflns_number_total             4254
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            hb7114.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2238490
_cod_database_fobs_code          2238490