2'-Hydroxy-3'-methoxy-5'-flavonesulfonic Acid Trihydrate: a New Zwitterion
Wallet, Jean-Claude; Habsaoui, Amar; Gaydou, Emile M.; Molins, Elies; Miravitlles, Carlos; Acta Crystallographica Section C 54 (1998) 247–249; doi:10.1107/S0108270197014169

data_2006998
_publ_section_title
;
 2'-Hydroxy-3'-methoxy-5'-flavonesulfonic Acid Trihydrate: a New
 Zwitterion
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              247
_journal_page_last               249
_journal_paper_doi               10.1107/S0108270197014169
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         'C16 H12 O7 S, 3H2 O'
_chemical_formula_sum            'C16 H18 O10 S'
_chemical_formula_weight         402.36
_chemical_name_systematic
;
2-(2-hydroxy-3-methoxy-5-sulfo-phenyl)-4H-1-benzopyran-4-one trihydrate
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.030(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6650(10)
_cell_length_b                   12.503(2)
_cell_length_c                   16.306(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      13
_cell_volume                     1762.2(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction        'PROCESS in MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            4927
_diffrn_reflns_theta_max         30.40
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.983
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             840
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         .293
_refine_diff_density_min         -.399
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.944
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     270
_refine_ls_number_reflns         4645
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .146
_refine_ls_R_factor_obs          .041
_refine_ls_shift/esd_max         0.041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details
;1/[\s^2^(F~o~)^2^+(0.0106P)^2^]
where P = [max(0,F~o~^2^)+2F~c~^2^]/3
;
_refine_ls_wR_factor_obs         .101
_reflns_number_observed          2392
_reflns_number_total             4645
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            cf1187.cif
_cod_data_source_block           SULFO
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2006998