Crystal structure of dimethyl 4,4'-dimethoxybiphenyl-3,3'-dicarboxylate
Lundvall, Fredrik; Dietzel, Pascal D. C.; Fjellvåg, Helmer; Acta Crystallographica Section E 72 (2016) 328–330; doi:10.1107/S2056989016002449

data_2241553
_publ_section_title
;
 Crystal structure of dimethyl 4,4'-dimethoxybiphenyl-3,3'-dicarboxylate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              328
_journal_page_last               330
_journal_paper_doi               10.1107/S2056989016002449
_journal_volume                  72
_journal_year                    2016
_chemical_formula_iupac          'C18 H18 O6'
_chemical_formula_moiety         'C18 H18 O6'
_chemical_formula_sum            'C18 H18 O6'
_chemical_formula_weight         330.32
_chemical_name_systematic
;
Dimethyl 4,4'-dimethoxybiphenyl-3,3'-dicarboxylate
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/6
_cell_angle_alpha                90
_cell_angle_beta                 115.1000(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5800(14)
_cell_length_b                   4.0632(2)
_cell_length_c                   14.4806(7)
_cell_measurement_reflns_used    9942
_cell_measurement_temperature    105(2)
_cell_measurement_theta_max      29.08
_cell_measurement_theta_min      2.82
_cell_volume                     1522.78(13)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2004) and
<i>ChemBioDraw</i> (Cambridge Soft, 2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015) and WinGX (Farrugia, 2012)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      105(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17902
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.151
_diffrn_reflns_theta_min         2.825
_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             696
_exptl_crystal_size_max          0.556
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.224
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0376
_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^)+(0.0534P)^2^+1.1903P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                1819
_reflns_number_total             2053
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5270sup1.cif
_cod_data_source_block           I
_cod_database_code               2241553
_cod_database_fobs_code          2241553
_shelx_estimated_absorpt_t_min   0.942
_shelx_estimated_absorpt_t_max   0.976
_shelx_hkl_checksum              79054
_shelx_res_checksum              98258
_shelxl_version_number           2014/6