4-(4-Chlorophenyl)-3-cyano-7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromen-2-aminium methanolate
Sun, Rong; Wang, Ke; Wu, Dong-Dong; Huang, Wei; Ou, Yang-Bing; Acta Crystallographica Section E 68 (2012) o824–; doi:10.1107/S1600536812007088

data_2233987
_publ_section_title
;
 4-(4-Chlorophenyl)-3-cyano-7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-4<i>H</i>-chromen-2-aminium
 methanolate
;
_journal_coeditor_code           RZ2709
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o824
_journal_paper_doi               10.1107/S1600536812007088
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C23 H20 Cl N2 O3 +, C H3 O -'
_chemical_formula_moiety         'C23 H20 Cl N2 O3 +, C H3 O -'
_chemical_formula_sum            'C24 H23 Cl N2 O4'
_chemical_formula_weight         438.89
_chemical_name_systematic
;
4-(4-Chlorophenyl)-3-cyano-7-(4-methoxyphenyl)-5-oxo-5,6,7,8-tetrahydro-
4<i>H</i>-chromen-2-aminium methanolate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.398(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.4408(12)
_cell_length_b                   26.844(4)
_cell_length_c                   10.4615(13)
_cell_measurement_reflns_used    1476
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      19.68
_cell_measurement_theta_min      2.56
_cell_volume                     2331.5(6)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            12431
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.9630
_exptl_absorpt_correction_T_min  0.9487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4566
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_gt           0.0564
_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^)+(0.0457P)^2^+1.6707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1257
_refine_ls_wR_factor_ref         0.1320
_reflns_number_gt                3554
_reflns_number_total             4566
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            rz2709.cif
_cod_data_source_block           I
_cod_original_cell_volume        2331.5(5)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233987
_cod_database_fobs_code          2233987