3-[(<i>E</i>)-(Benzyliminiumyl)methyl]-6,8-dichloro-2<i>H</i>-chromen-4-olate
Ishikawa, Yoshinobu; Motohashi, Yuya; Acta Crystallographica Section E 69 (2013) o1225–; doi:10.1107/S1600536813018072

data_2238417
_publ_section_title
;
 3-[(<i>E</i>)-(Benzyliminiumyl)methyl]-6,8-dichloro-2<i>H</i>-chromen-4-olate
;
_journal_coeditor_code           RN2117
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1225
_journal_paper_doi               10.1107/S1600536813018072
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H13 Cl2 N O2'
_chemical_formula_moiety         'C17 H13 Cl2 N O2'
_chemical_formula_sum            'C17 H13 Cl2 N O2'
_chemical_formula_weight         334.20
_chemical_name_systematic
;
3-[(<i>E</i>)-(Benzyliminiumyl)methyl]-6,8-dichloro-2<i>H</i>-chromen-4-olate
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   11.312(5)
_cell_length_b                   28.284(8)
_cell_length_c                   9.294(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    100
_cell_measurement_theta_max      17.36
_cell_measurement_theta_min      15.32
_cell_volume                     2974(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4921
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_standards_decay_%        -0.671
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.442
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1376.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     199
_refine_ls_number_reflns         3411
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0340
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0484P)^2^+1.5727P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                2842
_reflns_number_total             3411
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            rn2117.cif
_cod_data_source_block           I
_cod_original_cell_volume        2973.7(19)
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_cod_database_fobs_code          2238417