Crystal structure of the triethylammonium salt of 3-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methyl]-2-oxo-2<i>H</i>-chromen-4-olate
Ikram, Muhammad; Rehman, Sadia; Khan, Afzal; Schulzke, Carola; Acta Crystallographica Section E 74 (2018) 282–286; doi:10.1107/S2056989018001561

data_2242365
_publ_section_title
;
 Crystal structure of the triethylammonium salt of
 3-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methyl]-2-oxo-2<i>H</i>-chromen-4-olate
;
_journal_coeditor_code           LH5866
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              282
_journal_page_last               286
_journal_paper_doi               10.1107/S2056989018001561
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          'C6 H16 N +, C26 H17 O8 -'
_chemical_formula_moiety         'C6 H16 N +, C26 H17 O8 -'
_chemical_formula_sum            'C32 H33 N O8'
_chemical_formula_weight         559.59
_chemical_name_systematic
;Triethylammonium
3-[(4-hydroxy-3-methoxyphenyl)(4-hydroxy-2-oxo-2<i>H</i>-chromen-3-yl)methyl]-2-oxo-2<i>H</i>-chromen-4-olate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 100.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.408(4)
_cell_length_b                   13.518(3)
_cell_length_c                   21.714(4)
_cell_measurement_reflns_used    31667
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      59.2
_cell_measurement_theta_min      6.3
_cell_volume                     5607(2)
_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2010)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2010)
;
_computing_data_reduction
;
X-AREA (Stoe & Cie, 2010)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
<i>CIFTAB</i> (Sheldrick, 2008) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_structure_refinement
;
SHELXL2016 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2016 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Stoe IPDS2T'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            31033
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.603
_diffrn_reflns_theta_min         3.161
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_T_max  0.9266
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-RED32 and X-SHAPE; Stoe & Cie, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       prism
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.437
_exptl_crystal_size_mid          0.393
_exptl_crystal_size_min          0.369
_refine_diff_density_max         0.437
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.895
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         7726
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.895
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0718P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                4433
_reflns_number_total             7726
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lh5866sup1.cif
_cod_data_source_block           I
_cod_database_code               2242365
_shelx_estimated_absorpt_t_min   0.960
_shelx_estimated_absorpt_t_max   0.966
_shelx_hkl_checksum              18235
_shelx_res_checksum              23368
_cod_database_fobs_code 2242365