3,4-Dimethoxy-4'-methylbiphenyl
Lahtinen, Manu; Nummelin, Sami; Acta Crystallographica Section E 69 (2013) o681–; doi:10.1107/S1600536813008957

data_2237818
_publ_section_title
;
 3,4-Dimethoxy-4'-methylbiphenyl
;
_journal_coeditor_code           FJ2625
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o681
_journal_paper_doi               10.1107/S1600536813008957
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H16 O2'
_chemical_formula_moiety         'C15 H16 O2'
_chemical_formula_sum            'C15 H16 O2'
_chemical_formula_weight         228.28
_chemical_name_systematic
;
3,4-Dimethoxy-4'-methylbiphenyl
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
;
  Olex2 1.2
  (compiled 2012.05.09 svn.r2324, GUI svn.r4230)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 101.795(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7430(9)
_cell_length_b                   8.7581(3)
_cell_length_c                   8.1135(3)
_cell_measurement_reflns_used    1622
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      76.7173
_cell_measurement_theta_min      5.0457
_cell_volume                     1234.18(9)
_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    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Agilent SuperNova (Dual, Cu at zero, 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  0.0376
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4273
_diffrn_reflns_theta_full        68.98
_diffrn_reflns_theta_max         68.98
_diffrn_reflns_theta_min         5.09
_exptl_absorpt_coefficient_mu    0.638
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.3567
_exptl_crystal_size_mid          0.2576
_exptl_crystal_size_min          0.0366
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.307
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2282
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0735P)^2^+0.0799P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1430
_reflns_number_gt                1844
_reflns_number_total             2282
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2625.cif
_cod_data_source_block           I
_cod_original_cell_volume        1234.17(9)
_cod_database_code               2237818
_cod_database_fobs_code          2237818