Methyl 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate
Fang, Mei-Juan; Fang, Hua; Wei, Zan-Bin; Pei, Dan-Qing; Zhao, Yu-Fen; Acta Crystallographica Section E 63 (2007) o894–o895; doi:10.1107/S1600536807002280

data_2212146
_publ_section_title
;
 Methyl
 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate
;
_journal_coeditor_code           DN2117
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o894
_journal_page_last               o895
_journal_paper_doi               10.1107/S1600536807002280
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C17 H16 O8'
_chemical_formula_moiety         'C17 H16 O8'
_chemical_formula_sum            'C17 H16 O8'
_chemical_formula_weight         348.30
_chemical_name_systematic
;
Methyl 2-(2-carboxy-3-hydroxy-5-methylphenoxy)-5-hydroxy-3-methoxybenzoate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 93.004(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.9176(15)
_cell_length_b                   18.048(5)
_cell_length_c                   17.532(5)
_cell_measurement_reflns_used    2848
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.26
_cell_volume                     1553.9(8)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX 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  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0756
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7510
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.9788
_exptl_absorpt_correction_T_min  0.9638
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.208
_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     232
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0674P)^2^+0.9562P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1627
_refine_ls_wR_factor_ref         0.1716
_reflns_number_gt                2220
_reflns_number_total             2731
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2117.cif
_cod_data_source_block           I
_cod_original_cell_volume        1553.8(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2212146
_cod_database_fobs_code          2212146