3,3'-Dimethoxy-4,4'-(propane-1,3-diyldioxy)dibenzoic acid
Rui-Xue Deng; Pu Liu; Wei-Yi Zhou; Acta Crystallographica Section E 63 (2007) o4193–o4193; doi:10.1107/S1600536807047216

data_2215719
_publ_section_title
;
 3,3'-Dimethoxy-4,4'-(propane-1,3-diyldioxy)dibenzoic acid
;
_journal_coeditor_code           AT2410
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4193
_journal_page_last               o4193
_journal_paper_doi               10.1107/S1600536807047216
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C19 H20 O8'
_chemical_formula_moiety         'C19 H20 O8'
_chemical_formula_sum            'C19 H20 O8'
_chemical_formula_weight         376.35
_chemical_melting_point          512
_chemical_name_systematic
;
3,3'-Dimethoxy-4,4'-(propane-1,3-diyldioxy)dibenzoic acid
;
_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
_cell_angle_alpha                93.744(4)
_cell_angle_beta                 94.260(4)
_cell_angle_gamma                104.173(4)
_cell_formula_units_Z            2
_cell_length_a                   4.8729(11)
_cell_length_b                   7.9736(18)
_cell_length_c                   23.604(6)
_cell_measurement_reflns_used    1045
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.03
_cell_measurement_theta_min      2.64
_cell_volume                     883.4(4)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            5097
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         0.87
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.111
_exptl_absorpt_correction_T_max  0.9912
_exptl_absorpt_correction_T_min  0.9824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1997)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.205
_refine_diff_density_min         -0.198
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         3537
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.1164
_refine_ls_R_factor_gt           0.0504
_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^)+(0.0482P)^2^+0.2554P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1021
_refine_ls_wR_factor_ref         0.1352
_reflns_number_gt                1907
_reflns_number_total             3537
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2410.cif
_cod_data_source_block           I
_cod_original_cell_volume        883.4(3)
_cod_database_code               2215719
_cod_database_fobs_code          2215719