Diethyl{2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4<i>H</i>-chromen-7-yloxy]ethyl}ammonium chloride
Zhang, Li-Na; Shi, Lei; Xiao, Zhu-Ping; Acta Crystallographica Section E 62 (2006) o5811–o5813; doi:10.1107/S1600536806049300

data_2211398
_publ_section_title
;Diethyl{2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4<i>H</i>-chromen-7-yloxy]ethyl}ammonium
 chloride
;
_journal_coeditor_code           FL2079
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o5811
_journal_page_last               o5813
_journal_paper_doi               10.1107/S1600536806049300
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'C21 H24 N O5 +, Cl -'
_chemical_formula_sum            'C21 H24 Cl N O5'
_chemical_formula_weight         405.86
_chemical_name_systematic
;
Diethyl{2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxo-4H-chromen-7-
yloxy]ethyl}ammonium chloride
;
_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                89.48(3)
_cell_angle_beta                 82.20(3)
_cell_angle_gamma                88.21(3)
_cell_formula_units_Z            4
_cell_length_a                   7.4420(15)
_cell_length_b                   15.092(3)
_cell_length_c                   18.353(4)
_cell_measurement_reflns_used    2356
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.36
_cell_volume                     2041.2(7)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            8658
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.97
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_T_max  0.9785
_exptl_absorpt_correction_T_min  0.9176
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.935
_refine_diff_density_min         -0.747
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     521
_refine_ls_number_reflns         7185
_refine_ls_number_restraints     870
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.1285
_refine_ls_R_factor_gt           0.0750
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0959P)^2^+2.9117P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1852
_refine_ls_wR_factor_ref         0.2253
_reflns_number_gt                4500
_reflns_number_total             8003
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl2079.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C21 H24 Cl1 N1 O5'
_cod_database_code               2211398
_cod_database_fobs_code          2211398