Methyl 3',4',5'-trimethoxybiphenyl-4-carboxylate
Lahtinen, Manu; Nättinen, Kalle; Nummelin, Sami; Acta Crystallographica Section E 69 (2013) o383–; doi:10.1107/S1600536813004133

data_2237467
_publ_section_title
;
 Methyl 3',4',5'-trimethoxybiphenyl-4-carboxylate
;
_journal_coeditor_code           FJ2614
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o383
_journal_paper_doi               10.1107/S1600536813004133
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C17 H18 O5'
_chemical_formula_moiety         'C17 H18 O5'
_chemical_formula_sum            'C17 H18 O5'
_chemical_formula_weight         302.31
_chemical_name_systematic
;
Methyl 3',4',5'-trimethoxybiphenyl-4-carboxylate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_method
;
Olex2 1.2
;
_cell_angle_alpha                92.834(6)
_cell_angle_beta                 92.448(5)
_cell_angle_gamma                115.822(7)
_cell_formula_units_Z            2
_cell_length_a                   7.9103(5)
_cell_length_b                   8.6054(7)
_cell_length_c                   11.8779(7)
_cell_measurement_reflns_used    3244
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.1453
_cell_measurement_theta_min      3.7323
_cell_volume                     725.06(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2010)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2010)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2010)'
_computing_molecular_graphics
;
OLEX2 (Dolomanov <i>et al.</i>, 2009) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
OLEX2 (Dolomanov <i>et al.</i>, 2009)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.9853
_diffrn_measured_fraction_theta_max 0.9853
_diffrn_measurement_device_type
'Agilent SuperNova (Dual source with Cu, Atlas)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4547
_diffrn_reflns_theta_full        69.99
_diffrn_reflns_theta_max         69.99
_diffrn_reflns_theta_min         3.74
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.827
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.4887
_exptl_crystal_size_mid          0.2322
_exptl_crystal_size_min          0.0953
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.252
_refine_ls_extinction_coef       0.0068(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         2731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0341
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0554P)^2^+0.1670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0960
_reflns_number_gt                2524
_reflns_number_total             2731
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2614.cif
_cod_data_source_block           I
_cod_original_cell_volume        725.07(9)
_cod_database_code               2237467
_cod_database_fobs_code          2237467