(<i>E</i>)-6,8-Dichloro-3-{[(naphthalen-1-ylmethyl)iminiumyl]methyl}-2<i>H</i>-chromen-4-olate
Ishikawa, Yoshinobu; Motohashi, Yuya; Acta Crystallographica Section E 69 (2013) o1226–; doi:10.1107/S1600536813018084

data_2238461
_publ_section_title
;
 (<i>E</i>)-6,8-Dichloro-3-{[(naphthalen-1-ylmethyl)iminiumyl]methyl}-2<i>H</i>-chromen-4-olate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1226
_journal_paper_doi               10.1107/S1600536813018084
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C21 H15 Cl2 N O2'
_chemical_formula_moiety         'C21 H15 Cl2 N O2'
_chemical_formula_sum            'C21 H15 Cl2 N O2'
_chemical_formula_weight         384.26
_chemical_name_systematic
(<i>E</i>)-6,8-Dichloro-3-{[(naphthalen-1-ylmethyl)iminio]methyl}-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                 102.65(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.286(7)
_cell_length_b                   8.910(6)
_cell_length_c                   12.008(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.45
_cell_measurement_theta_min      15.73
_cell_volume                     1700.2(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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4657
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         27.56
_diffrn_standards_decay_%        -0.430
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.397
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             792.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.370
_exptl_crystal_size_min          0.280
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.530
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3875
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0433P)^2^+0.7479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0831
_reflns_number_gt                3367
_reflns_number_total             3875
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            zp2006.cif
_cod_data_source_block           I
_cod_database_code               2238461
_cod_database_fobs_code          2238461