3,5-Dimethoxy-4'-methylbiphenyl
Lahtinen, Manu; Nättinen, Kalle; Nummelin, Sami; Acta Crystallographica Section E 69 (2013) o510–o511; doi:10.1107/S1600536813006053

data_2237614
_publ_section_title
;
 3,5-Dimethoxy-4'-methylbiphenyl
;
_journal_coeditor_code           FJ2619
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o510
_journal_page_last               o511
_journal_paper_doi               10.1107/S1600536813006053
_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
;
3,5-Dimethoxy-4'-methylbiphenyl
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
  Olex2 1.2
  (compiled Dec  5 2012 16:17:34, GUI svn.r4385)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   7.16505(18)
_cell_length_b                   15.3511(4)
_cell_length_c                   33.3834(8)
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      76.2510
_cell_measurement_theta_min      3.9610
_cell_volume                     3671.89(16)
_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      123.01(10)
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0281
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            8494
_diffrn_reflns_theta_full        67.98
_diffrn_reflns_theta_max         67.98
_diffrn_reflns_theta_min         3.91
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.900
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2010)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.3047
_exptl_crystal_size_mid          0.0696
_exptl_crystal_size_min          0.0355
_refine_diff_density_max         0.207
_refine_diff_density_min         -0.221
_refine_ls_abs_structure_details 'Flack (1983), 2062 Friedel pairs'
_refine_ls_abs_structure_Flack   0.09(19)
_refine_ls_extinction_coef       0.00022(5)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     470
_refine_ls_number_reflns         5862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0941
_reflns_number_gt                5181
_reflns_number_total             5862
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            fj2619.cif
_cod_data_source_block           I
_cod_original_cell_volume        3671.88(16)
_cod_database_code               2237614
_cod_database_fobs_code          2237614